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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Photoelectron spectroscopic and computational study of [EDTA•M(III)]- complexes (M = H3, Al, Sc, V-Co)

Metal-EDTA complexes are commonly existed as biological redox reagents. We havegenerated a series of such complexes, [EDTA•M(III)]- (M = Al, Sc, V-Co), via electrospray ionization and characterized them by cryogenic mass-selected negative ion photoelectron spectroscopy (NIPES) and theoretical calculations. Experiments clearly revealed one more spectral band at low electron binding energy for transition metal complexes with d electrons (M = V-Co) than those without d electrons (M = Al and Sc). Quantum chemical calculations suggested that all of the metal-complexes possess hexacoordinated metal-ligand binding motifs, from which the calculated adiabatic/vertical detachment energy (ADE/VDE) and band gaps are in good agreement with experimental values. Direct spectrum and electronic structure analyses indicted that [EDTA•V(III)]- can be easily oxidized to [EDTA•V(IV)] with the smallest ADE/VDE of 3.95/4.40 eV among these metal-complexes, but further oxidation is hindered by the existence of a 2.30 eV band gap, a fact that accords with the special redox behavior of vanadium-containing species in biology cells. Spin density and molecular orbital analyses reveal that [EDTA•V(III)]- was overwhelmingly detached from vanadium atom, in a stark contrast to [EDTA•Sc(III)/Al(III)]- where the detachment occurred from the EDTA ligand. For all other metal complex anions, from M = Cr to Co, the detachment process is derived from contributions from both the metal and ligand. The intrinsic electronic and geometric structures of these complexes, obtained in this work, provide a molecular foundation to better understand their redox chemistries and specific metal bindings in condensed phases and biology cells.

Yuan, Qinqin↗
NASA NTRS1993

Space transportation vehicle design evaluation using saturated designs

An important objective in the preliminary design and evaluation of space transportation vehicles is to find the best values of design variables that optimize the performance characteristic (e.g. dry weight). For a given configuration, the vehicle performance can be determined by the use of complex sizing and performance evaluation computer programs. These complex computer programs utilize iterative algorithms and they are generally too expensive and/or difficult to use directly in multidisciplinary design optimization. An alternative is to use response surface methodology (RSM) and obtain quadratic polynomial approximations to the functional relationships between performance characteristics and design variables. In RSM, these approximation models are then used to determine optimum design parameter values and for rapid sensitivity studies. Constructing a second-order model requires that 'n' design parameters be studied at least at 3 levels (values) so that the coefficients in the model can be estimated. There, 3(n) factorial experiments (point designs or observations) may be necessary. For small values of 'n' such as two or three, this design works well. However, when a large number of design parameters are under study, the number of design points required for a full-factorial design may become excessive. Fortunately, these quadratic polynomial approximations can be obtained by selecting an efficient design matrix using central composite designs (CCD) from design of experiments theory. Each unique point design from the CCD matrix is then conducted using computerized analysis tools (e.g. POST, CONSIZ, etc.). In the next step, least squares regression analysis is used to calculate the quadratic polynomial coefficients from the data. However, in some multidisciplinary applications involving a large number of design variables and several disciplines, the computerized performance synthesis programs may get too time consuming and expensive to run even with the use of efficient central composite designs. In such cases, it may be preferable to keep the number of design points to an absolute minimum and trade some model accuracy with cost. For this purpose, another class of experimental designs, called saturated D-optimal designs may be utilized for generating a matrix of vehicle designs. A design is called saturated when the number of design points is exactly equal to the number of terms in the model to be fitted. As a result, saturated designs require the absolute minimum number of design points ((n+1)(n+2)/s) to estimate the quadratic polynomial model coefficients. Saturated designs can be generated using the D-optimality criterion. A good saturated design should give rise to least squares estimates with minimum generalized variance.

Unal, Resit↗
DOE OSTI2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Conference on Complex Turbulent Flows: Comparison of Computation and Experiment, Stanford University, Stanford, CA, September 14-18, 1981, Proceedings. Volume 2 - Taxonomies, reporters' summaries, evaluation, and conclusions

Computational techniques for simulating turbulent flows were explored, together with the results of experimental investigations. Particular attention was devoted to the possibility of defining a universal closure model, applicable for all turbulence situations; however, conclusions were drawn that zonal models, describing localized structures, were the most promising techniques to date. The taxonomy of turbulent flows was summarized, as were algebraic, differential, integral, and partial differential methods for numerical depiction of turbulent flows. Numerous comparisons of theoretically predicted and experimentally obtained data for wall pressure distributions, velocity profiles, turbulent kinetic energy profiles, Reynolds shear stress profiles, and flows around transonic airfoils were presented. Simplifying techniques for reducing the necessary computational time for modeling complex flowfields were surveyed, together with the industrial requirements and applications of computational fluid dynamics techniques.

Kline, S. J.↗
DOE OSTI2017

Cascading Failures in Interdependent Networks with Multiple Supply-Demand Links and Functionality Thresholds

Various social, financial, biological and technological systems can be modeled by interdependent networks. It has been assumed that in order to remain functional, nodes in one network must receive the support from nodes belonging to different networks. So far these models have been limited to the case in which the failure propagates across networks only if the nodes lose all their supply nodes. In this paper we develop a more realistic model for two interdependent networks in which each node has its own supply threshold, i.e., they need the support of a minimum number of supply nodes to remain functional. In addition, we analyze different conditions of internal node failure due to disconnection from nodes within its own network. We show that several local internal failure conditions lead to similar nontrivial results. When there are no internal failures the model is equivalent to a bipartite system, which can be useful to model a financial market. We explore the rich behaviors of these models that include discontinuous and continuous phase transitions. Using the generating functions formalism, we analytically solve all the models in the limit of infinitely large networks and find an excellent agreement with the stochastic simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Reducing Cascading Failure Risk by Increasing Infrastructure Network Interdependence

Increased coupling between critical infrastructure networks, such as power and communication systems, has important implications for the reliability and security of these systems. To understand the effects of power-communication coupling, several researchers have studied models of interdependent networks and reported that increased coupling can increase vulnerability. However, these conclusions come largely from models that have substantially different mechanisms of cascading failure, relative to those found in actual power and communication networks, and that do not capture the benefits of connecting systems with complementary capabilities. In order to understand the importance of these details, this paper compares network vulnerability in simple topological models and in models that more accurately capture the dynamics of cascading in power systems. First, we compare a simple model of topological contagion to a model of cascading in power systems and find that the power grid model shows a higher level of vulnerability, relative to the contagion model. Second, we compare a percolation model of topological cascading in coupled networks to three different models of power networks coupled to communication systems. Again, the more accurate models suggest very different conclusions than the percolation model. In all but the most extreme case, the physics-based power grid models indicate that increased power-communication coupling decreases vulnerability. This is opposite from what one would conclude from the percolation model, in which zero coupling is optimal. Only in an extreme case, in which communication failures immediately cause grid failures, did we find that increased coupling can be harmful. Together, these results suggest design strategies for reducing the risk of cascades in interdependent infrastructure systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Choosing experiments to accelerate collective discovery

Scientists perform a tiny subset of all possible experiments. What characterizes the experiments they choose? What are the consequences of those choices for the pace of scientific discovery? We model scientific knowledge as a network and science as a sequence of experiments designed to gradually uncover it. By analyzing millions of biomedical articles published over 30 y, we find that biomedical scientists pursue conservative research strategies exploring the local neighborhood of central, important molecules. Although such strategies probably serve scientific careers, we show that they slow scientific advance, especially in mature fields, where more risk and less redundant experimentation would accelerate discovery of the network. Lastly, we also consider institutional arrangements that could help science pursue these more efficient strategies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A lightweight network anomaly detection technique

While the network anomaly detection is essential in network operations and management, it becomes further challenging to perform the first line of detection against the exponentially increasing volume of network traffic. In this paper, we develop a technique for the first line of online anomaly detection with two important considerations: (i) availability of traffic attributes during the monitoring time, and (ii) computational scalability for streaming data. The presented learning technique is lightweight and highly scalable with the beauty of approximation based on the grid partitioning of the given dimensional space. With the public traffic traces of KDD Cup 1999 and NSL-KDD, we show that our technique yields 98.5% and 83% of detection accuracy, respectively, only with a couple of readily available traffic attributes that can be obtained without the help of post-processing. Finally, the results are at least comparable with the classical learning methods including decision tree and random forest, with approximately two orders of magnitude faster learning performance.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Computer-Assisted Monitoring Of A Complex System

Propulsion System Advisor (PSA) computer-based system assists engineers and technicians in analyzing masses of sensory data indicative of operating conditions of space shuttle propulsion system during pre-launch and launch activities. Designed solely for monitoring; does not perform any control functions. Although PSA developed for highly specialized application, serves as prototype of noncontrolling, computer-based subsystems for monitoring other complex systems like electric-power-distribution networks and factories.

Beil, Bob J.↗
DOE OSTI2018

V IV O and V IV Species Formed in Aqueous Solution by the Tridentate Glutaroimide–Dioxime Ligand – An Instrumental and Computational Characterization

Complexation of V IV in aqueous solution with glutaroimide–dioxime (H 3 L), a ligand proposed for the possible sequestration of uranium from seawater, was studied by the combined application of spectroscopic (EPR and UV/Vis), spectrometric (ESI‐MS), electrochemical (CV), and computational (DFT) techniques. The results indicate that a rare non‐oxido V IV species, with formula [V IV L 2 ] 2– , is formed in the pH range 3–5. It transforms into a usual V IV O complex, [V IV OL(OH)] 2– , at pH > 6. The non‐oxido species is characterized by a “ type 3 ” EPR spectrum with A z ≈ 126 × 10 –4 cm –1 and a UV/Vis signal with ε > 2000 m –1 cm –1 in the visible region. The detection of V V species by ESI‐MS spectrometry was related to two possible oxidation processes, the first one in solution and the second one in‐source during the recording of the spectra. The cyclic voltammogram of [V IV L 2 ] 2– shows two quasi‐reversible processes, at E 1/2 = –0.75 V and E 1/2 = 0.03 V, assigned to the V IV /V III reduction and V IV /V V oxidation, respectively. All the experimental results were verified by DFT calculations, which indicated that the geometry of the non‐oxido V IV complex is intermediate between an octahedron and a trigonal prism and allowed us to predict its 51 V hyperfine coupling (HFC) tensor A , the electron absorption spectrum, the two redox processes in the cyclic voltammogram, and the electronic structure that, in turn, determines its EPR and UV/Vis behavior.

Sanna, Daniele↗