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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 1,279 records · Page 71

Polynomial range estimation as a troubled-cell indicator for high-order methods

Two troubled-cell indicators based on polynomial range estimation methods are used to flag cells that may violate positivity constraints. One method uses interval extension, and the second uses the range enclosure property of the Bernstein polynomial basis. Furthermore, both methods reduce compute time for the positivity preserver by limiting its application to a subset of cells. The Bernstein polynomial method remains effective as the problem dimensionality increases. Interval extension applied to the internal energy equation permits the use of the troubled-cell indicators for rational functions, though performance suffers compared to directly applying the indicators to polynomial functions.

42 ENGINEERING↗

Photoluminescence of CdTe and CdZnTe compounds doped with 2% selenium

The addition of 2 % of selenium in CdTe and CdZnTe (CZT) exhibited an additional acceptor-bound exciton in photoluminescence (PL). From the PL and inductively coupled plasma mass spectrometer (ICP/MS) analyses, the additional acceptor-bound exciton emission is associated with a Cu impurity in the relatively low-purity (5N) precursor CdSe starting material. Additionally, thermal quenching of the acceptor/donor bound exciton emissions do not require a shift to any higher excited states or to the free exciton state. ICP/MS analysis also showed a higher concentration of Sn in CdZnTeSe (CZTS) compared to CdTe and CZT which is known to form a deep level trap at around E C – 0.83 eV. The trapping and de-trapping times indicate that the Sn-related deep trap acts as an electron trapping center. The relatively low electron mobility-lifetime product of CZTS might be correlated with the concentration of Sn in the impure CdSe material. Pulse height spectra using an Eu-152 gamma-ray source was taken for a 2-mm-thick planar CZTS detector. The spectra clearly showed all the expected gamma peaks with energy lower than 344.3 keV.

47 OTHER INSTRUMENTATION↗

Dinickel-Catalyzed N═N Bond Rotation

Azoarenes function as molecular switches that can be triggered by external stimuli, such as heat, light, and electrochemical potential. Here, in this work, we show that a dinickel catalyst can induce cis/trans isomerization in azoarenes through a N═N bond rotation mechanism. Catalytic intermediates containing azoarenes bound in both the cis and trans forms are characterized. Solid-state structures reveal the importance of π-back-bonding interactions from the dinickel active site in lowering the N═N bond order and accelerating bond rotation. The scope of the catalytic isomerization includes high-performance acyclic, cyclic, and polymeric azoarene switches.

adducts↗

Nuclear–Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics

Simulating the nuclear–electronic quantum dynamics of large-scale molecular systems in the condensed phase is key for studying biologically and chemically important processes such as proton transfer and proton-coupled electron transfer reactions. Herein, the real-time nuclear–electronic orbital time-dependent density functional theory (RT-NEO-TDDFT) approach is combined with a hybrid quantum mechanical/molecular mechanical (QM/MM) strategy to enable the accurate description of coupled nuclear–electronic quantum dynamics in the presence of heterogeneous environments such as solvent or proteins. The densities of the electrons and quantum protons are propagated in real time, while the other nuclei are propagated classically on the instantaneous electron–proton vibronic surface. This approach is applied to phenol bound to lysozyme, intramolecular proton transfer in malonaldehyde, and nonequilibrium excited-state intramolecular proton transfer in o-hydroxybenzaldehyde. Furthermore, these examples illustrate that the RT-NEO-TDDFT framework, coupled with an atomistic representation of the environment, allows the simulation of condensed-phase systems that exhibit significant nuclear quantum effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Origins of electronic bands in the antiferromagnetic topological insulator MnBi 2 Te 4

Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi 2 Te 4 , its electronic structure remains a topic under debates. In this work, we perform a thorough spectroscopic investigation into the electronic structure of MnBi 2 Te 4 via laser-based angle-resolved photoemission spectroscopy. Through quantitative analysis, we estimate an upper bound of 3 meV for the gap size of the topological surface state. Furthermore, our circular dichroism measurements reveal band chiralities for both the topological surface state and quasi-2D bands, which can be well reproduced in a band hybridization model. A numerical simulation of energy-momentum dispersions based on a four-band model with an additional step potential near the surface provides a promising explanation for the origin of the quasi-2D bands. Our study represents a solid step forward in reconciling the existing controversies in the electronic structure of MnBi 2 Te 4 , and provides an important framework to understand the electronic structures of other relevant topological materials MnBi 2n Te 3n+1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain

Many-body entanglement in condensed matter systems can be diagnosed from equilibrium response functions through the use of entanglement witnesses and operator-specific quantum bounds. Here, we investigate the applicability of this approach for detecting entangled states in quantum systems driven out of equilibrium. We use a multipartite entanglement witness, the quantum Fisher information, to study the dynamics of a paradigmatic fermion chain undergoing a time-dependent change of the Coulomb interaction. Our results show that the quantum Fisher information is able to witness distinct signatures of multipartite entanglement both near and far from equilibrium that are robust against decoherence. Here, we discuss implications of these findings for probing entanglement in light-driven quantum materials with time-resolved optical and x-ray scattering methods.

1-dimensional spin chains↗

Coding tradeoffs for improved performance of FH/MFSK systems in partial band noise

Partial band noise jamming can severely degrade the performance of frequency-hopped, M-ary frequency-shift keyed communciation systems. This paper illustrates the tradeoffs between channel coding, diversity, and block orthogonal (MFSK) modulation as a means of overcoming the advantage of worst case, non-adaptive (as opposed to repeat-back) partial band jamming. For ease of computation, the analysis relies on exponentially tight error bounds, and is based on a noncoherent detection metric that requires jamming state information for each hop. A more robust, less complex receiver structure which eliminates the jamming knowledge requirement is shown to degrade performance less than 2-1/2 dB. The coding tradeoffs discussed in this report are exemplified in the design of a hypothetical 32 kb/s military frequency-hopped communication link.

Levitt, B. K.↗

Verification of Numerical Algorithms

The following strategy is suggested for specification and proof: (1) Defer the construction of a formal program specification with respect to I/O assertions unit the correctness of the program with respect to an abstract mathematical model of program intent is demonstrated. (2) Prove that an abstract machine (using infinite precision arithmetic) would compute that object exactly. (3) Prove that the computational sequences of arithmetic operations that occur in the abstract machine must be precisely the same at every step as those occurring on an actual machine (with finite precision arithmetic), executing the same program. (4) Use a Verification Conditions VC-generator that knows about the semantics of arithmetic operations to annotate the program with assertions that bound (or in some circumstances estimate) the difference between the actual machine state variables and the corresponding ones of the abstract machine. Construct the formal program specification by combining the verification conditions into theorems about computational error that can be proved with mechanical assistance.

Source record↗

Semi-Markov Unreliability-Range Evaluator

Reconfigurable, fault-tolerant systems modeled. Semi-Markov unreliability-range evaluator (SURE) computer program is software tool for analysis of reliability of reconfigurable, fault-tolerant systems. Based on new method for computing death-state probabilities of semi-Markov model. Computes accurate upper and lower bounds on probability of failure of system. Written in PASCAL.

Butler, Ricky W.↗

A linear quadratic regulator approach to the stabilization of uncertain linear systems

This paper presents a linear quadratic regulator approach to the stabilization of uncertain linear systems. The uncertain systems under consideration are described by state equations with the presence of time-varying unknown-but-bounded uncertainty matrices. The method is based on linear quadratic regulator (LQR) theory and Liapunov stability theory. The robust stabilizing control law for a given uncertain system can be easily constructed from the symmetric positive-definite solution of the associated augmented Riccati equation. The proposed approach can be applied to matched and/or mismatched systems with uncertainty matrices in which only their matrix norms are bounded by some prescribed values and/or their entries are bounded by some prescribed constraint sets. Several numerical examples are presented to illustrate the results.

Shieh, L. S.↗

The vicinity of Jupiter: A region to look for comets

Low-relative velocity and long-lasting encounters can dramatically change the orbital elements of a comet; the object could be temporarily bound to Jupiter for a period of several years. It is well stated that most of the discoveries of comets occurred just after a close encounter with the planet and a decrease of the perihelion distance of the comet. So, why don't we look for comets during close encounters with Jupiter rather than waiting to find them afterwards? To estimate the feasibility of this proposal, dynamical computations and observational analysis of the Jupiter family of comets were made. A criterion to distinguish comets during an encounter from other moving objects in the field is discussed.

Tancredi, Gonzalo↗

Cold dissipationless collapse of spherical systems - Sensitivity to the initial density law

The collapse of cold, initially spherical systems with varying degrees of central condensation is investigated. The way in which the final shape of a collapsing system depends on the initial density law is examined. For an initial stellar number density rho varies as r exp -n, where n is in the range 0-2.5, the final, nearly prolate shape is given by a/c is approximately equal to 1.28(1 + 0.16 n), where a/c is the ratio of long to short axes of the inertia ellipsoid computed from the moment of inertia tensor of the most tightly bound 80 percent of the mass. The properties associated with the final states in the present computations are also studied. The collapsing systems develop an anisotropic halo dominated by radial orbits surrounding an isotropic core as predicted by Burkert (1990).

Cannizzo, John K.↗

Dynamic Flow Management Problems in Air Transportation

In 1995, over six hundred thousand licensed pilots flew nearly thirty-five million flights into over eighteen thousand U.S. airports, logging more than 519 billion passenger miles. Since demand for air travel has increased by more than 50% in the last decade while capacity has stagnated, congestion is a problem of undeniable practical significance. In this thesis, we will develop optimization techniques that reduce the impact of congestion on the national airspace. We start by determining the optimal release times for flights into the airspace and the optimal speed adjustment while airborne taking into account the capacitated airspace. This is called the Air Traffic Flow Management Problem (TFMP). We address the complexity, showing that it is NP-hard. We build an integer programming formulation that is quite strong as some of the proposed inequalities are facet defining for the convex hull of solutions. For practical problems, the solutions of the LP relaxation of the TFMP are very often integral. In essence, we reduce the problem to efficiently solving large scale linear programming problems. Thus, the computation times are reasonably small for large scale, practical problems involving thousands of flights. Next, we address the problem of determining how to reroute aircraft in the airspace system when faced with dynamically changing weather conditions. This is called the Air Traffic Flow Management Rerouting Problem (TFMRP) We present an integrated mathematical programming approach for the TFMRP, which utilizes several methodologies, in order to minimize delay costs. In order to address the high dimensionality, we present an aggregate model, in which we formulate the TFMRP as a multicommodity, integer, dynamic network flow problem with certain side constraints. Using Lagrangian relaxation, we generate aggregate flows that are decomposed into a collection of flight paths using a randomized rounding heuristic. This collection of paths is used in a packing integer programming formulation, the solution of which generates feasible and near-optimal routes for individual flights. The algorithm, termed the Lagrangian Generation Algorithm, is used to solve practical problems in the southwestern portion of United States in which the solutions are within 1% of the corresponding lower bounds.

Patterson, Sarah Stock↗

Model-Checking with Edge-Valued Decision Diagrams

We describe an algebra of Edge-Valued Decision Diagrams (EVMDDs) to encode arithmetic functions and its implementation in a model checking library along with state-of-the-art algorithms for building the transition relation and the state space of discrete state systems. We provide efficient algorithms for manipulating EVMDDs and give upper bounds of the theoretical time complexity of these algorithms for all basic arithmetic and relational operators. We also demonstrate that the time complexity of the generic recursive algorithm for applying a binary operator on EVMDDs is no worse than that of Multi-Terminal Decision Diagrams. We have implemented a new symbolic model checker with the intention to represent in one formalism the best techniques available at the moment across a spectrum of existing tools: EVMDDs for encoding arithmetic expressions, identity-reduced MDDs for representing the transition relation, and the saturation algorithm for reachability analysis. We compare our new symbolic model checking EVMDD library with the widely used CUDD package and show that, in many cases, our tool is several orders of magnitude faster than CUDD.

Roux, Pierre↗

Photon-mediated entanglement scheme between a ZnO semiconductor defect and a trapped Yb ion

We propose an optical scheme to generate an entangled state between a trapped ion and a solid state donor qubit through which-path erasure of identical photons emitted from the two systems. The proposed scheme leverages the similar transition frequencies between In donor bound excitons in ZnO and the 2 P 1/2 to 2 S 1/2 transition in Yb+. The lifetime of the relevant ionic state is longer than that of the ZnO system by a factor of 6, leading to a mismatch in the temporal profiles of emitted photons. A detuned cavity-assisted Raman scheme weakly excites the donor with a shaped laser pulse to generate photons with a 0.99 temporal overlap to the Yb+ emission and partially shift the emission of the defect toward the Yb+ transition. Here, the remaining photon shift is accomplished via the dc Stark effect. We show that an entanglement rate of 2.1 × 10 4 s –1 and an entanglement fidelity of 94% can be attained using a weak excitation scheme with reasonable parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Toward scalable bound-to-resonance extrapolations for few- and many-body systems

In open quantum many-body systems, the theoretical description of resonant states of many particles strongly coupled to the continuum can be challenging. Such states are commonplace in, for example, exotic nuclei and hadrons, and can reveal important information about the underlying forces at play in these systems. In this work, we demonstrate that the complex-augmented eigenvector continuation (CA-EC) method, originally formulated for the two-body problem with uniform complex scaling, can reliably perform bound-to-resonance extrapolations for genuine three-body resonances having no bound subsystems. Here, we first establish that three-body bound-to-resonance extrapolations are possible by benchmarking different few-body approaches, and we provide arguments to explain how the extrapolation works in the many-body case. We furthermore pave the way towards scalable resonance extrapolations in many-body systems by showing that the CA-EC method also works in the Berggren basis, studying a realistic application using the Gamow shell model.

Ab initio calculations↗

Adaptive Fuzzy Control of a Direct Drive Motor: Experimental Aspects

This paper presents a state feedback adaptive control method for position and velocity control of a direct drive motor. The proposed control scheme allows for integrating heuristic knowledge with mathematical knowledge of a system. It performs well even when mathematical model of the system is poorly understood. The controller consists of an adaptive fuzzy controller and a supervisory controller. The supervisory controller requires only knowledge of the upper bound and lower bound of the system parameters. The fuzzy controller is based on fuzzy basis functions and states of the system. The adaptation law is derived based on the Lyapunov function which ensures that the state of the system asymptotically approaches zero. The proposed controller is applied to a direct drive motor with payload and parameter uncertainty, and the effectiveness is experimentally verified. The real-time performance is compared with simulation results.

Medina, E.↗

Adaptive Fuzzy Control of a Direct Drive Motor

This paper presents a state feedback adaptive control method for position and velocity control of a direct drive motor. The proposed control scheme allows for integrating heuristic knowledge with mathematical knowledge of a system. It performs well even when mathematical model of the system is poorly understood. The controller consists of an adaptive fuzzy controller and a supervisory controller. The supervisory controller requires only knowledge of the upper bound and lower bound of the system parameters. The fuzzy controller is based on fuzzy basis functions and states of the system. The adaptation law is derived based on the Lyapunov function which ensures that the state of the system asymptotically approaches zero. The proposed controller is applied to a direct drive motor with payload and parameter uncertainty, and the effectiveness is verified by simulation results.

Medina, E.↗