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At least 289 records · Page 16

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗

A high-level ab initio study of the anionic hydrogen-bonded complexes FH-CN(-), FH-NC(-), H2O-CN(-), and H2O-NC(-)

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗

Minimum Climb to Cruise Noise Trajectories Modeled for the High Speed Civil Transport

The proposed U.S. High Speed Civil Transport (HSCT) will revolutionize commercial air travel by providing economical supersonic passenger service to destinations worldwide. Unlike the high-bypass turbofan engines that propel today's subsonic airliners, HSCT engines will have much higher jet exhaust speeds. Jet noise, caused by the turbulent mixing of high-speed exhaust with the surrounding air, poses a significant challenge for HSCT engine designers. To resolve this challenge, engineers have designed advanced mixer rejector nozzles that reduce HSCT jet noise to airport noise certification levels by entraining and mixing large quantities of ambient air with the engines' jet streams. Although this works well during the first several minutes of flight, far away from the airport, as the HSCT gains speed and climbs, poor ejector inlet recovery and ejector ram drag contribute to poor thrust, making it advantageous to turn off the ejector. Doing so prematurely, however, can cause unacceptable noise levels to propagate to the ground, even when the aircraft is many miles from the airport. This situation lends itself ideally to optimization, where the aircraft trajectory, throttle setting, and ejector setting can be varied (subject to practical aircraft constraints) to minimize the noise propagated to the ground. A method was developed at the NASA Lewis Research Center that employs a variation of the classic energy state approximation: a trajectory analysis technique historically used to minimize climb time or fuel burned in many aircraft problems. To minimize the noise on the ground at any given throttle setting, high aircraft altitudes are desirable; but the HSCT may either climb quickly to high altitudes using a high, noisy throttle setting or climb more slowly at a lower, quieter throttle setting. An optimizer has been programmed into NASA's existing aircraft and noise analysis codes to balance these options by dynamically choosing the best altitude-velocity path and throttle setting history. The noise level standard, or metric, used in the optimizer should be one that accurately reflects the subjective annoyance levels of ground-based observers under the flight path. A variety of noise metrics are available, many of which are practical for airport-vicinity noise certification. Unlike airport noise, however, the HSCT's climb noise will be characterized by relatively low noise levels, long durations, and low-frequency spectra. The noise metrics used in these calculations are based on the recommendations of researchers at the NASA Langley Research Center, who have correlated the flyover noise annoyance levels of actual laboratory subjects with a variety of measurements. Analysis of data from this optimizer has shown that significant reductions in noise may be obtained with trajectory optimization. And since throttling operations are performed in the subsonic portion of the climb path (where thrust is plentiful), only small penalties in HSCT range or fuel performance occur.

Berton, Jeffrey J.↗

Electron Impact Excitation of Forbidden and Allowed Transitions in O(II)

The B-spline R-matrix method is used to investigate the electron impact excitation of forbidden and allowed transitions in singly ionized oxygen. The relativistic effects have been incorporated in the Breit-Pauli Hamiltonian. Flexible non-orthogonal sets of radial functions are used to obtain accurate target description and to represent the scattering functions. The 47 fine-structure levels of the 2s(sup 2)2p(sup 3), 2s2p(sup 4), 2s(sup 2)2p(sup 2)3s, 2s(sup 2)2p(sup 2)3p and 2s(sup 2)2p(sup 2)3d configurations have been included in the scattering calculation. A calculation with 62 levels in the close-coupling expansion using the Breit-Pauli R-matrix (BPRM) method with orthogonal radial functions has also been carried out to check electron correlation, relativistic and channel coupling effects. The present results are in good agreement with the previous 16-level BPRM calculation by Montenegro et a1 (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1863-77) for the forbidden transitions, but differ from the 21-level BPRM calculation by McLaughlin and Bell (1998 J. Phys. B: At. Mol. Opt. Phys. 31 4317-29). Our cross sections for the first forbidden (sup 4)S(sup o)-(sup 2)D(sup o)and resonance (sup 4)S(sup o)-2s(sup 2)p(sup 4) (sup 4)P transitions are in reasonably good agreement with the electron energy-loss and merged-beams experiment.

Tayal, S. S.↗

Mechanical system reliability for long life space systems

The creation of a compendium of mechanical limit states was undertaken in order to provide a reference base for the application of first-order reliability methods to mechanical systems in the context of the development of a system level design methodology. The compendium was conceived as a reference source specific to the problem of developing the noted design methodology, and not an exhaustive or exclusive compilation of mechanical limit states. The compendium is not intended to be a handbook of mechanical limit states for general use. The compendium provides a diverse set of limit-state relationships for use in demonstrating the application of probabilistic reliability methods to mechanical systems. The compendium is to be used in the reliability analysis of moderately complex mechanical systems.

Kowal, Michael T.↗

Structural optimization by multilevel decomposition

A method is described for decomposing an optimization problem into a set of subproblems and a coordination problem which preserves coupling between the subproblems. The method is introduced as a special case of multilevel, multidisciplinary system optimization and its algorithm is fully described for two level optimization for structures assembled of finite elements of arbitrary type. Numerical results are given for an example of a framework to show that the decomposition method converges and yields results comparable to those obtained without decomposition. It is pointed out that optimization by decomposition should reduce the design time by allowing groups of engineers, using different computers to work concurrently on the same large problem.

Sobieszczanski-Sobieski, J.↗

Domain decomposition methods for systems of conservation laws: Spectral collocation approximations

Hyperbolic systems of conversation laws are considered which are discretized in space by spectral collocation methods and advanced in time by finite difference schemes. At any time-level a domain deposition method based on an iteration by subdomain procedure was introduced yielding at each step a sequence of independent subproblems (one for each subdomain) that can be solved simultaneously. The method is set for a general nonlinear problem in several space variables. The convergence analysis, however, is carried out only for a linear one-dimensional system with continuous solutions. A precise form of the error reduction factor at each iteration is derived. Although the method is applied here to the case of spectral collocation approximation only, the idea is fairly general and can be used in a different context as well. For instance, its application to space discretization by finite differences is straight forward.

Quarteroni, Alfio↗

Exponentially Stabilizing Robot Control Laws

New class of exponentially stabilizing laws for joint-level control of robotic manipulators introduced. In case of set-point control, approach offers simplicity of proportion/derivative control architecture. In case of tracking control, approach provides several important alternatives to completed-torque method, as far as computational requirements and convergence. New control laws modified in simple fashion to obtain asymptotically stable adaptive control, when robot model and/or payload mass properties unknown.

Wen, John T.↗

Turbomachinery noise

Summarized here are key advances in experimental techniques and theoretical applications which point the way to a broad understanding and control of turbomachinery noise. On the experimental side, the development of effective inflow control techniques makes it possible to conduct, in ground based facilities, definitive experiments in internally controlled blade row interactions. Results can now be valid indicators of flight behavior and can provide a firm base for comparison with analytical results. Inflow control coupled with detailed diagnostic tools such as blade pressure measurements can be used to uncover the more subtle mechanisms such as rotor strut interaction, which can set tone levels for some engine configurations. Initial mappings of rotor wake-vortex flow fields have provided a data base for a first generation semiempirical flow disturbance model. Laser velocimetry offers a nonintrusive method for validating and improving the model. Digital data systems and signal processing algorithms are bringing mode measurement closer to a working tool that can be frequently applied to a real machine such as a turbofan engine. On the analytical side, models of most of the links in the chain from turbomachine blade source to far field observation point have been formulated. Three dimensional lifting surface theory for blade rows, including source noncompactness and cascade effects, blade row transmission models incorporating mode and frequency scattering, and modal radiation calculations, including hybrid numerical-analytical approaches, are tools which await further application.

Groeneweg, John F.↗

Airframe Design and Integration

The objectives of the project this viewgraph presentation summarizes include the following: (1) Decompose operational, safety, and cost requirements into a comprehensive and consistent set of design criteria for different structural and material concepts for Reusable Launch Vehicles (RLVs); (2) Develop compliance methods to ensure that different structural and material concepts are assessed at a consistent and adequate level of fidelity and safety; (3) Develop and assess weight reduction potential of integrated airframe concepts for RLVs, e.g., Thermal Protection System (TPS)/TPS Support/Cryogenic Tank System; (4) Compare performance and weight of various airframe structural and material concepts and structural arrangements and identify technology development needs; and (5) Develop high fidelity parametric models that include airframe structural interactions and major design drivers. The approaches taken to complete these objectives include the definition of vehicle requirements, airframe structural design requirements, load conditions, factors of safety, and integrated concepts.

Scotti, Stephen↗

Theoretical Study of Infrared and Raman Spectra of Hydrated Magnesium Sulfate Salts

Harmonic and anharmonic vibrational frequencies, as well as infrared and Raman intensities, are calculated for MgSO4.nH20 (n=1-3). Electronic structure theory at the second order Moller-Plesset perturbation theory (MP2) level with a triple-zeta + polarization (TZP) basis set is used to determine the geometry, properties, and vibrational spectra of pure and hydrated MgSO4 salts. The direct vibrational self-consistent field (VSCF) method and its correlation corrected (CC-VSCF) extension are used to determine anharmonic corrections to vibrational frequencies and intensities for the pure MgSO4 and its complex with one water molecule. Very significant differences are found between vibrational of water molecules in complexes with MgSO4 and pure water. Some of the O-H stretching frequencies are shifted to the red very significantly (by up to 1500-2000/cm) upon complexation with magnesium sulfate. They should be observed between 1700 and 3000/cm in a region very different from the corresponding O-H stretch frequency region of pure water (3700-3800/cm). In addition, the SO2 stretching vibrations are found at lower frequency regions than the water vibrations. They can serve as unique identifiers for the presence of sulfate salts. The predicted infrared and Raman spectra should be of valuable help in the design of future missions and analysis of observed data from the ice surface of Jupiter's moon Europa that possibly contains hydrated MgSO4 salts.

Chaban, Galina M.↗

Experiments in Reconstructing Twentieth-Century Sea Levels

One approach to reconstructing historical sea level from the relatively sparse tide-gauge network is to employ Empirical Orthogonal Functions (EOFs) as interpolatory spatial basis functions. The EOFs are determined from independent global data, generally sea-surface heights from either satellite altimetry or a numerical ocean model. The problem is revisited here for sea level since 1900. A new approach to handling the tide-gauge datum problem by direct solution offers possible advantages over the method of integrating sea-level differences, with the potential of eventually adjusting datums into the global terrestrial reference frame. The resulting time series of global mean sea levels appears fairly insensitive to the adopted set of EOFs. In contrast, charts of regional sea level anomalies and trends are very sensitive to the adopted set of EOFs, especially for the sparser network of gauges in the early 20th century. The reconstructions appear especially suspect before 1950 in the tropical Pacific. While this limits some applications of the sea-level reconstructions, the sensitivity does appear adequately captured by formal uncertainties. All our solutions show regional trends over the past five decades to be fairly uniform throughout the global ocean, in contrast to trends observed over the shorter altimeter era. Consistent with several previous estimates, the global sea-level rise since 1900 is 1.70 +/- 0.26 mm/yr. The global trend since 1995 exceeds 3 mm/yr which is consistent with altimeter measurements, but this large trend was possibly also reached between 1935 and 1950.

Ray, Richard D.↗

Pitfalls and Precautions When Using Predicted Failure Data for Quantitative Analysis of Safety Risk for Human Rated Launch Vehicles

Launch vehicle reliability analysis is largely dependent upon using predicted failure rates from data sources such as MIL-HDBK-217F. Reliability prediction methodologies based on component data do not take into account system integration risks such as those attributable to manufacturing and assembly. These sources often dominate component level risk. While consequence of failure is often understood, using predicted values in a risk model to estimate the probability of occurrence may underestimate the actual risk. Managers and decision makers use the probability of occurrence to influence the determination whether to accept the risk or require a design modification. The actual risk threshold for acceptance may not be fully understood due to the absence of system level test data or operational data. This paper will establish a method and approach to identify the pitfalls and precautions of accepting risk based solely upon predicted failure data. This approach will provide a set of guidelines that may be useful to arrive at a more realistic quantification of risk prior to acceptance by a program.

Hatfield, Glen S.↗

System-Level Prognostics for the National Airspace

In the National Airspace System (NAS), safety is assured through a set of rules, regulations, and procedures to respond to unsafe events. However, safety stands to benefit immensely from the introduction of tools and methodologies from Prognostics and Health Management (PHM). PHM will enable the NAS to stochastically predict unsafe states within the NAS, enabling a proactive preventative response strategy, as opposed to a reactive mitigative one. However, current PHM methods do not directly apply to the NAS for several reasons: they typically apply only at the component level, are implemented in a centralized manner, and are focused only on predicting remaining useful life. In this paper, we extend the model-based prognostics approach to PHM in order to provide a framework that can be applied to the NAS. We offer a system-level approach that supports a distributed implementation, and provide algorithms to predict the probability of an unsafe state, either at a specific time or within a time interval, and to predict the time of an unsafe state. Experimental results in simulation demonstrate the new approach.

prognostics↗

Color graphics workstations used for simultaneous display of satellite and model data sets

Model-measurement display methods for studying actual or synthetic satellite measurements of cloudiness are developed. Visualization and animation techniques are employed to analyze the data. Two types of animation sequences, one based on Insat IR geosynchronous satellite imagery combined with upper level velocity potentials calculations and isoline depictions of the high amplitude centers of low frequency cloudiness activity, and the other combines a mesoscale cloud model simulation of a severe hail storm and synthetic microwave radiation signatures, are described.

Cooper, Harry J.↗

Learning random networks for compression of still and moving images

Image compression for both still and moving images is an extremely important area of investigation, with numerous applications to videoconferencing, interactive education, home entertainment, and potential applications to earth observations, medical imaging, digital libraries, and many other areas. We describe work on a neural network methodology to compress/decompress still and moving images. We use the 'point-process' type neural network model which is closer to biophysical reality than standard models, and yet is mathematically much more tractable. We currently achieve compression ratios of the order of 120:1 for moving grey-level images, based on a combination of motion detection and compression. The observed signal-to-noise ratio varies from values above 25 to more than 35. The method is computationally fast so that compression and decompression can be carried out in real-time. It uses the adaptive capabilities of a set of neural networks so as to select varying compression ratios in real-time as a function of quality achieved. It also uses a motion detector which will avoid retransmitting portions of the image which have varied little from the previous frame. Further improvements can be achieved by using on-line learning during compression, and by appropriate compensation of nonlinearities in the compression/decompression scheme. We expect to go well beyond the 250:1 compression level for color images with good quality levels.

Gelenbe, Erol↗

Safety Sufficiency for NextGen: Assessment of Selected Existing Safety Methods, Tools, Processes, and Regulations

NextGen is a complex socio-technical system and, in many ways, it is expected to be more complex than the current system. It is vital to assess the safety impact of the NextGen elements (technologies, systems, and procedures) in a rigorous and systematic way and to ensure that they do not compromise safety. In this study, the NextGen elements in the form of Operational Improvements (OIs), Enablers, Research Activities, Development Activities, and Policy Issues were identified. The overall hazard situation in NextGen was outlined; a high-level hazard analysis was conducted with respect to multiple elements in a representative NextGen OI known as OI-0349 (Automation Support for Separation Management); and the hazards resulting from the highly dynamic complexity involved in an OI-0349 scenario were illustrated. A selected but representative set of the existing safety methods, tools, processes, and regulations was then reviewed and analyzed regarding whether they are sufficient to assess safety in the elements of that OI and ensure that safety will not be compromised and whether they might incur intolerably high costs.

Xu, Xidong↗

ATONA TE-TIMS of minor uranium isotopes (FY25 Mid-Year Report)

Isotopic measurements of the minor isotopes of uranium ( 233 U, 234 U, 236 U) are indispensable measures for material accountability and processing history but can be particularly challenging to accurately measure due to the very low abundance of the minor isotopes relative to 238 U, or 235 U in the case of highly enriched uranium (HEU). The goal of this project is to quantify detection limits for minor uranium isotope species at environmental levels (e.g 236 U/ 238 U < 10 -7 ) utilizing an ATONA-outfitted instrument and the Total Evaporation Thermal Ionization Mass Spectrometry (TE-TIMS) method. In the first half of Fiscal Year 2025, we set out to identify a suitable experimental material (Task 1) and to optimize our TE-TIMS measurement routine (Task 2). We have successfully identified a material and are in the process of getting an aliquot shipped to LANL. Simultaneously, we began working on our measurement routine utilizing CRM 112A. The results of each task are discussed in detail below.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗