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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Highly Conjugated Porphyrin Arrays Enable Optical Resolution of Ferromagnetic and Antiferromagnetic Aligned States of the Triplet Exciton and an Incorporated Stable Radical

Well-defined photogenerated molecular spin systems have potential utility in spintronics and quantum information science (QIS). Because molecular magnetic, optical, and electronic properties can be controlled by design, diverse spin systems can be prepared at modest temperatures. Photogenerated molecular spin systems often involve states prepared from the interaction of excitons and charges. Resolving the nature of electron spin alignment in photogenerated spin states described by the coupling of a triplet exciton and a stable radical commonly relies on EPR spectroscopy. Here, we describe ethyne-bridged (porphinato)metal ( PM n ) oligomers that incorporate a macrocycle-bound Cu(II) radical center. Upon photoexcitation of such PM n arrays, a singdoublet ( 2 S 1 ) state is formed; ultrafast internal conversion (IC) then produces a tripdoublet ( 2 T 1 ) state, which undergoes intersystem crossing (ISC) to produce a tripquartet ( 4 T 1 ) state, before relaxation to the ground state ( 2 S 0 ). These highly conjugated Cu(II) radical-containing PMn arrays enable direct observation of copper porphyrin 2 T 1 → 4 T 1 ISC dynamics from the biexponential decay of the near-infrared (NIR) 2,4 T 1 → 2,4 T n transient absorption manifold. Multireference n-electron valence perturbation theory (NEVPT2) computations illuminate how PM n electronic structure controls the relaxation dynamics of these long-lived (>10 ns) electronically excited multiplet states. These studies show that highly conjugated and polarizable porphyrin arrays incorporating stable spin centers provide rare π-delocalized systems where the ferromagnetic and antiferromagnetic alignment between a triplet exciton and a stable radical are both spectrally resolved and addressable using transient optical spectroscopy at wavelengths exceeding 1 μm, providing new opportunities to QIS.

14 SOLAR ENERGY↗
NASA NTRS1998

Rates of ubiquitin conjugation increase when muscles atrophy, largely through activation of the N-end rule pathway

The rapid loss of muscle mass that accompanies many disease states, such as cancer or sepsis, is primarily a result of increased protein breakdown in muscle, and several observations have suggested an activation of the ubiquitin-proteasome system. Accordingly, in extracts of atrophying muscles from tumor-bearing or septic rats, rates of 125I-ubiquitin conjugation to endogenous proteins were found to be higher than in control extracts. On the other hand, in extracts of muscles from hypothyroid rats, where overall proteolysis is reduced below normal, the conjugation of 125I-ubiquitin to soluble proteins decreased by 50%, and treatment with triiodothyronine (T3) restored ubiquitination to control levels. Surprisingly, the N-end rule pathway, which selectively degrades proteins with basic or large hydrophobic N-terminal residues, was found to be responsible for most of these changes in ubiquitin conjugation. Competitive inhibitors of this pathway that specifically block the ubiquitin ligase, E3alpha, suppressed most of the increased ubiquitin conjugation in the muscle extracts from tumor-bearing and septic rats. These inhibitors also suppressed ubiquitination in normal extracts toward levels in hypothyroid extracts, which showed little E3alpha-dependent ubiquitination. Thus, the inhibitors eliminated most of the differences in ubiquitination under these different pathological conditions. Moreover, 125I-lysozyme, a model N-end rule substrate, was ubiquitinated more rapidly in extracts from tumor-bearing and septic rats, and more slowly in those from hypothyroid rats, than in controls. Thus, the rate of ubiquitin conjugation increases in atrophying muscles, and these hormone- and cytokine-dependent responses are in large part due to activation of the N-end rule pathway.

Non-NASA Center↗
NASA NTRS2012

Characterization a single-lens based stereoscopic camera

Traditional stereoscopic vision (3D) is achieved through use of two cameras arranged to emulate human eyes. While this method works on large scale projects, it becomes impractical to use on small scale designs, such as surgical endoscopes, in which the operational area doesn’t allow the immensity of dual camera systems. This project is focused on developing a stereoscopic endoscope using a single camera and Conjugated Multiple-Bandpass Filters (CMBF) to create 3D images. Each filter is designed to allow only a distinct spectrum of light to pass through. The stereoscopic image can be obtained by using filters that reflect and reject wavelengths, complementary to one another. A major concern in all stereovision is crosstalk, defined as the light from one eye image that is present in the other eye image. This incomplete isolation causes deterioration of the 3D image. In our system, the crosstalk comes from imperfect filters. The filter spectrums overlap at certain wavelengths, causing a dim outline of the right eye image to leak into the left eye image and vice versa, a phenomenon known as ghosting. Knowledge of the extent of this phenomenon is critical to creating sustainable, effective stereovision.

Fritz, Eric↗
NASA NTRS2009

An Integrated Solution for Performing Thermo-fluid Conjugate Analysis

A method has been developed which integrates a fluid flow analyzer and a thermal analyzer to produce both steady state and transient results of 1-D, 2-D, and 3-D analysis models. The Generalized Fluid System Simulation Program (GFSSP) is a one dimensional, general purpose fluid analysis code which computes pressures and flow distributions in complex fluid networks. The MSC Systems Improved Numerical Differencing Analyzer (MSC.SINDA) is a one dimensional general purpose thermal analyzer that solves network representations of thermal systems. Both GFSSP and MSC.SINDA have graphical user interfaces which are used to build the respective model and prepare it for analysis. The SINDA/GFSSP Conjugate Integrator (SGCI) is a formbase graphical integration program used to set input parameters for the conjugate analyses and run the models. The contents of this paper describes SGCI and its thermo-fluids conjugate analysis techniques and capabilities by presenting results from some example models including the cryogenic chill down of a copper pipe, a bar between two walls in a fluid stream, and a solid plate creating a phase change in a flowing fluid.

Kornberg, Oren↗
DOE OSTI2025

Spin Dynamics of SCRPs in ZnO Quantum Dot–Organic Molecule Conjugates Studied with Pulsed EPR

Photogenerated spin-correlated radical pairs (SCRPs) are emerging as promising new candidates for Quantum Information Science applications, where they act as electron spin qubit pairs (SQPs). Historically, these pairs have been mostly investigated in natural photosynthesis and in molecular organic donor–(linker)–acceptor systems. Recently, we have shown that these spin pairs can also be observed by time-resolved electron-paramagnetic resonance (EPR) spectroscopy in hybrid inorganic–organic conjugates. The current study builds on recent work (ACS Nano, 2025, 19, 12194–12207), in which we systematically prepared hybrid inorganic–organic molecule systems with tunable geometries that can host SCRPs/SQPs. Here, we demonstrate using pulsed EPR spectroscopy that we can generate, study, and manipulate the spins in these photogenerated SCRPs hosted on highly tailorable inorganic–organic hybrid systems. Microwave pulse-based spin manipulation is the first step toward developing quantum computing and quantum sensing applications with these promising spin-based qubit materials, which can be reversibly photogenerated in highly spin-polarized states at moderate temperatures. An attractive feature of this new class of hybrid materials is that the g-factor of the unpaired electron spin in the ZnO QD (as part of the SCRP/SQP) can be adjusted using the quantum size effect in these QDs, which allows for the selective addressability of each spin in the SCRP using microwave pulses. Additionally, we also observed a difference between the g-values of the unpaired electron in the ZnO QD in the transient SCRP state and stable photoreduced state. We hypothesize that the unpaired electron in the SCRP is delocalized as a band-like conduction electron, while in the stable photoreduced state, the electron is delocalized in a shallow electron trap state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗
NASA NTRS1984

The numerical solution of the Helmholtz equation for wave propagation problems in underwater acoustics

The Helmholtz Equation (-delta-K(2)n(2))u=0 with a variable index of refraction, n, and a suitable radiation condition at infinity serves as a model for a wide variety of wave propagation problems. A numerical algorithm was developed and a computer code implemented that can effectively solve this equation in the intermediate frequency range. The equation is discretized using the finite element method, thus allowing for the modeling of complicated geometrices (including interfaces) and complicated boundary conditions. A global radiation boundary condition is imposed at the far field boundary that is exact for an arbitrary number of propagating modes. The resulting large, non-selfadjoint system of linear equations with indefinite symmetric part is solved using the preconditioned conjugate gradient method applied to the normal equations. A new preconditioner is developed based on the multigrid method. This preconditioner is vectorizable and is extremely effective over a wide range of frequencies provided the number of grid levels is reduced for large frequencies. A heuristic argument is given that indicates the superior convergence properties of this preconditioner.

Bayliss, A.↗
NASA NTRS1992

Iterative solution of linear systems

Recent advances in the field of iterative methods for solving large linear systems are reviewed. The main focus is on developments in the area of conjugate gradient-type algorithms and Krylov subspace methods for nonHermitian matrices.

Freund, Roland W.↗
NASA NTRS1997

Sounding of the Cleft Ion Fountain Energization Region

The objectives of the ground-based observations in support of the SCIFER are: Acquire and display ionospheric conditions prior to launch to aid in the establishment of launch criteria in real time. Observers at both stations participated in real-time visual interpretation. Solar wind data from IMP-8 and WIND were acquired and interpreted in real time. Telephonic and data links were established at the observatory for the launch window period. Ground-based observatory countdown and launch criteria were developed. 2) Relate optical and magnetic ionospheric signatures observed from the ground to magnetospheric boundaries in the energetic particle flux measured at the payload. The energetic electron trapping boundary was found to correspond to the equatorward edge of the discrete auroral arcs forming the dayside aurora. The energetic electron trapping boundary was found to correspond to the poleward edge of pulsating aurora. The pulsating aurora was found to correspond to one second bursts of energy-dispersed electrons originating in the equatorial plane. Pulsations at larger intervals corresponded to travel times to the conjugate region and return. The pulsating aurora was also directly linked to the geomagnetic pulsations and traveling magnetic vortices, all occurring equatorward of the trapping boundary. 630 nm emission corresponding to less than 10 eV electron precipitation was observed equatorward of the trapping boundary (L=15) and ascribed to photoelectrons from the sunlit conjugate region. 3) Aid in the interpretation of time/space incongruities in the rocket data. The motion of the payload conjugate across the aurora showed that the payload passed over three distinct arc systems on the poleward side of the trapping boundary. These results were reported in a series of articles to be printed in Geophysical Research Letters on June 15, l996.

Kintner, P.↗
NASA NTRS1993

A transient FETI methodology for large-scale parallel implicit computations in structural mechanics, part 2

Explicit codes are often used to simulate the nonlinear dynamics of large-scale structural systems, even for low frequency response, because the storage and CPU requirements entailed by the repeated factorizations traditionally found in implicit codes rapidly overwhelm the available computing resources. With the advent of parallel processing, this trend is accelerating because explicit schemes are also easier to parallellize than implicit ones. However, the time step restriction imposed by the Courant stability condition on all explicit schemes cannot yet and perhaps will never be offset by the speed of parallel hardware. Therefore, it is essential to develop efficient and robust alternatives to direct methods that are also amenable to massively parallel processing because implicit codes using unconditionally stable time-integration algorithms are computationally more efficient than explicit codes when simulating low-frequency dynamics. Here we present a domain decomposition method for implicit schemes that requires significantly less storage than factorization algorithms, that is several times faster than other popular direct and iterative methods, that can be easily implemented on both shared and local memory parallel processors, and that is both computationally and communication-wise efficient. The proposed transient domain decomposition method is an extension of the method of Finite Element Tearing and Interconnecting (FETI) developed by Farhat and Roux for the solution of static problems. Serial and parallel performance results on the CRAY Y-MP/8 and the iPSC-860/128 systems are reported and analyzed for realistic structural dynamics problems. These results establish the superiority of the FETI method over both the serial/parallel conjugate gradient algorithm with diagonal scaling and the serial/parallel direct method, and contrast the computational power of the iPSC-860/128 parallel processor with that of the CRAY Y-MP/8 system.

Farhat, Charbel↗
NASA NTRS1992

A transient FETI methodology for large-scale parallel implicit computations in structural mechanics

Explicit codes are often used to simulate the nonlinear dynamics of large-scale structural systems, even for low frequency response, because the storage and CPU requirements entailed by the repeated factorizations traditionally found in implicit codes rapidly overwhelm the available computing resources. With the advent of parallel processing, this trend is accelerating because explicit schemes are also easier to parallelize than implicit ones. However, the time step restriction imposed by the Courant stability condition on all explicit schemes cannot yet -- and perhaps will never -- be offset by the speed of parallel hardware. Therefore, it is essential to develop efficient and robust alternatives to direct methods that are also amenable to massively parallel processing because implicit codes using unconditionally stable time-integration algorithms are computationally more efficient when simulating low-frequency dynamics. Here we present a domain decomposition method for implicit schemes that requires significantly less storage than factorization algorithms, that is several times faster than other popular direct and iterative methods, that can be easily implemented on both shared and local memory parallel processors, and that is both computationally and communication-wise efficient. The proposed transient domain decomposition method is an extension of the method of Finite Element Tearing and Interconnecting (FETI) developed by Farhat and Roux for the solution of static problems. Serial and parallel performance results on the CRAY Y-MP/8 and the iPSC-860/128 systems are reported and analyzed for realistic structural dynamics problems. These results establish the superiority of the FETI method over both the serial/parallel conjugate gradient algorithm with diagonal scaling and the serial/parallel direct method, and contrast the computational power of the iPSC-860/128 parallel processor with that of the CRAY Y-MP/8 system.

Farhat, Charbel↗
DOE OSTI2025

Manipulating Aromaticity to Redirect Topochemical Polymerization Pathways

Topochemical polymerization (TCP) represents an essential route to create regio- and stereoregular polymers through solid-state transformations. Herein, we present an innovative strategy for controlling topochemical polymerization pathways by tailoring the terminal group aromaticity in the para-azaquinodimethane (AQM) ring system. Substituting phenyl groups with less aromatic furyl units extends significant spin density delocalization across the conjugated core upon thermal activation, inducing significant diradicaloid characters at furyl positions and enabling unconventional reactivities in both solution and solid states. Thermal treatment in toluene yields a unique cyclophane dimer formed via furyl-methine C-C coupling, confirmed by X-ray crystallography, while solid-state reactions produce polymers formed via both intercolumnar furyl-methine coupling and intracolumnar methine-methine coupling. The spin-center-directed mechanism underlying these transformations is validated through theoretical modeling and isotopic labeling experiments. This study highlights the prowess of aromaticity modulation in functional pro-aromatic systems, which enables the synthesis of polymers with main chain structures that are otherwise difficult to access.

Zhang, Qingsong↗
NASA NTRS1990

A computational procedure for multibody systems including flexible beam dynamics

A computational procedure suitable for the solution of equations of motions for flexible multibody systems has been developed. The flexible beams are modeled using a fully nonlinear theory which accounts for both finite rotations and large deformations. The present formulation incorporates physical measures of conjugate Cauchy stress and covariant strain increments. As a consequence, the beam model can easily be interfaced with real-time strain measurements and feedback control systems. A distinct feature of the present work is the computational preservation of total energy for undamped systems; this is obtained via an objective strain increment/stress update procedure combined with an energy-conserving time integration algorithm which contains an accurate update of angular orientations. The procedure is demonstrated via several example problems.

Downer, J. D.↗
NASA NTRS1973

Tectonic mapping in Alaska with ERTS-1 imagery

The author has identified the following significant results. A mosaic of ERTS-1 imagery for a portion of interior Alaska covering approximately 57,000 sq km has proved to be a valuable tool in identifying structural elements previously not recognized. Mapped faults are clearly recognizable and are found to be part of a larger system of faults and lineaments identified on the imagery. A previously unrecognized set of conjugate fractures imply regional compression in a NNW-SSE direction in agreement with known fault dislocations. Earthquakes have a marked tendency to occur at intersections of lineaments seen on the imagery.

Gedney, L. D.↗
NASA NTRS1977

Phase relations in the Fe-Ni-Cr-S system and the sulfidation of an austenitic stainless steel

The stability fields of various sulfide phases that form on Fe-Cr, Fe-Ni, Ni-Cr and Fe-Cr-Ni alloys were developed as a function of temperature and the partial pressure of sulfur. The calculated stability fields in the ternary system were displayed on plots of log P sub S sub 2 versus the conjugate extensive variable which provides a better framework for following the sulfidation of Fe-Cr-Ni alloys at high temperatures. Experimental and estimated thermodynamic data were used in developing the sulfur potential diagrams. Current models and correlations were employed to estimate the unknown thermodynamic behavior of solid solutions of sulfides and to supplement the incomplete phase diagram data of geophysical literature. These constructed stability field diagrams were in excellent agreement with the sulfide phases and compositions determined during a sulfidation experiment.

Jacob, K. T.↗
NASA NTRS1991

Least-squares solution of incompressible Navier-Stokes equations with the p-version of finite elements

A p-version of the least squares finite element method, based on the velocity-pressure-vorticity formulation, is developed for solving steady state incompressible viscous flow problems. The resulting system of symmetric and positive definite linear equations can be solved satisfactorily with the conjugate gradient method. In conjunction with the use of rapid operator application which avoids the formation of either element of global matrices, it is possible to achieve a highly compact and efficient solution scheme for the incompressible Navier-Stokes equations. Numerical results are presented for two-dimensional flow over a backward facing step. The effectiveness of simple outflow boundary conditions is also demonstrated.

Jiang, Bo-Nan↗
NASA NTRS1991

A biconjugate gradient type algorithm on massively parallel architectures

The biconjugate gradient (BCG) method is the natural generalization of the classical conjugate gradient algorithm for Hermitian positive definite matrices to general non-Hermitian linear systems. Unfortunately, the original BCG algorithm is susceptible to possible breakdowns and numerical instabilities. Recently, Freund and Nachtigal have proposed a novel BCG type approach, the quasi-minimal residual method (QMR), which overcomes the problems of BCG. Here, an implementation is presented of QMR based on an s-step version of the nonsymmetric look-ahead Lanczos algorithm. The main feature of the s-step Lanczos algorithm is that, in general, all inner products, except for one, can be computed in parallel at the end of each block; this is unlike the other standard Lanczos process where inner products are generated sequentially. The resulting implementation of QMR is particularly attractive on massively parallel SIMD architectures, such as the Connection Machine.

Freund, Roland W.↗
NASA NTRS1998

Model Refinement Using Eigensystem Assignment

This paper presented a novel approach for the refinement of finite-element-based analytical models of flexible structures is presented. The proposed approach models the possible refinements in the mass, damping, and stiffness matrices of the finite element model in the form of a constant gain feedback with acceleration, velocity, and displacement measurements, respectively. Once, the free elements of the structural matrices have been defined, the problem of model refinement reduces to obtaining position, velocity, and acceleration gain matrices, which reassign a desired subset of the eigenvalues of the model, along with partial mode shapes, from their baseline values to those obtained from system identification test data. A sequential procedure is used to assign one self-conjugate pair of closed-loop eigenvalues at each step using symmetric output feedback gain matrices, and the closed-loop eigenvectors are partially assigned, while ensuring that the eigenvalues assigned in the previous steps are not disturbed. The procedure can also impose that gain matrices be dissipative in order to guarantee the stability of the refined model. A numerical example, involving finite element model refinement for a structural testbed at NASA Langley (CSI Evolutionary Model) is presented to demonstrate the feasibility of the proposed approach.

Maghami, Pieman G.↗