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Results for “semiempirical methods”

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NASA NTRS1992

Semiempirical limits on the thermal conductivity of intracluster gas

A semiempirical method for establishing lower limits on the thermal conductivity of hot gas in clusters of galaxies is described. The method is based on the observation that the X-ray imaging data (e.g., Einstein IPC) for clusters are well described by the hydrostatic-isothermal beta model, even for cooling flow clusters beyond about one core radius. In addition, there are strong indications that noncooling flow clusters (like the Coma Cluster) have a large central region (up to several core radii) of nearly constant gas temperature. This suggests that thermal conduction is an effective means of transporting and redistributing the thermal energy of the gas. This in turn has implications for the extent to which magnetic fields in the cluster are effective in reducing the thermal conductivity of the gas. Time-dependent hydrodynamic simulations for the gas in the Coma Cluster under two separate evolutionary scenarios are presented. One scenario assumes that the cluster potential is static and that the gas has an initial adiabatic distribution. The second scenario uses an evolving cluster potential. These models along with analytic results show that the thermal conductivity of the gas in the Coma Cluster cannot be less than 0.1 of full Spitzer conductivity. These models also show that high gas conductivity assists rather than hinders the development of radiative cooling in the central regions of clusters.

David, Laurence P.↗

NASA NTRS1993

Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

The IR vibrational and visible/UV electronic absorption spectra of the anthracene cation, An(+), were studied experimentally, in argon matrices at 12 K, as well as theoretically, using ab initio calculations for the vibrational modes and enhanced semiempirical methods with configuration interaction for the electronic spectra. It was found that both approaches predicted well the observed photoelectron spectrum. The theoretical IR intensities showed some remarkable differences between neutral and ionized species (for example, the CH in-plane bending modes and CC in-plane stretching vibrations were predicted to increase by several orders of magnitude upon ionization). Likewise, estimated experimental IR intensities showed a significant increase in the cation band intensities over the neutrals. The implication of these findings for the hypothesis that polycyclic aromatic hydrocarbon cations are responsible for the unidentified IR emission bands from interstellar space is discussed.

Szczepanski, Jan↗

NASA NTRS1949

Critical combinations of shear and direct axial stress for curved rectangular panels

A solution is presented for the problem of the buckling of curved rectangular panels subjected to combined shear and direct axial stress. Charts giving theoretical critical combinations of shear and direct axial stress are presented for panels having five different length-width ratios. Because the actual critical compressive stress of rectangular panels having substantial curvature is known to be much lower than the theoretical value, a semiempirical method of analysis of curved panels subjected to combined shear and direct axial stress is presented for use in design. (author

PLATES - STRESSES, SHEARING CURVED↗

NASA NTRS1993

Multilayer relaxation and surface structure of ordered alloys

Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered binary alloys in the Ll(sub 2) structure (Ni3Al and Cu3Au). We show that the surface energy is lowest for the mixed composition truncation of the low-index faces of such systems. Also, we present results for the interlayer relaxations for planes close to the surface, revealing different relaxations for atoms of different species producing a rippled surface layer.

Kobistek, Robert J.↗

NASA NTRS1993

Structure and energetics of high index Fe, Al, Cu and Ni surfaces using equivalent crystal theory

Equivalent crystal theory (ECT) is applied to the study of multilayer relaxations and surface energies of high-index faces of Fe, Al, Ni, and Cu. Changes in interplanar spacing as well as registry of planes close to the surface and the ensuing surface energies changes are discussed in reference to available experimental data and other theoretical calculations. Since ECT is a semiempirical method, the dependence of the results on the variation of the input used was investigated.

Rodriguez, Agustin M.↗

NASA NTRS1997

Atomistic Simulations and Experimental Analysis of the Effect of Ti Additions on the Structure of NiAl

The Bozzolo-Ferrante-Smith (BFS) semiempirical method for alloy energetics is applied to the study of ternary additions to NiAl alloys. A detailed description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where the energy of formation, lattice parameter and bulk modulus are calculated for hundreds of possible atomic distributions of Ni, Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large scale numerical simulations using the Monte Carlo - Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three NiAl+Ti alloys confirms the theoretical predictions.

Bozzolo, Guillermo↗

NASA NTRS1994

Multilayer Relaxation and Surface Energies of Metallic Surfaces

The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equivalent crystal theory (ECT). A comparison with experimental and theoretical results is made for AI(210). The effect of uncertainties in the input parameters on the magnitudes and ordering of surface relaxations for this semiempirical method is estimated. A new measure of surface roughness is proposed. Predictions for the multilayer relaxations and surface energies of the (210) face of Cu and Ni are also included.

Bozzolo, Guillermo↗

NASA NTRS1998

Effect of halogenation on the nonlinear optical properties of porthyrin and substituted porphyrins

The effect that fluorine and chlorine substitution has on the nonlinear optical properties of porphyrin, tetramethylporphyrin and tetraphenylporphyrin has been theoretically studied. The calculations of nonlinear optical properties have been obtained by performing finite-field calculations on structures determined by semiempirical methods. In addition, tetra(p-chlorophenyl)porphyrin and tetra(p-bromophenyl)porphyrin were synthesized by the condensation of pyrrol and the appropriate aldehyde. Thin films of polymethylmethacrylate were obtained containing these materials, by spin coating onto glass substrates. The films were characterized by third-harmonic generation. It was determined that the experimental conditions enhance the third-order polarizability of the tetraphenylporphyrins by a factor of about 1.6.

Cardelino, Beatriz H.↗

NASA NTRS1999

What is the Best Alternative to Diagonalization of the Hamiltonian in Large Scale Semiempirical Calculations?

Recently, several linear scaling approaches have been introduced which replace the time dominating diagonalization step in semiempirical methods, enabling practical calculations to be performed, on very large molecules. This paper compares the accuracy and performance of pseudodiagonalization (PD), conjugate gradient density matrix search (CG-DMS), the Chebyshev polynomial expansion method (CEM), and purification of the density matrix (PDM) as linear scaling substitutions for diagonalization. The scaling, speed, and reliability of these methods are compared for AMI single point energy calculations on polyglycine chains (up to 20,000 atoms), water clusters (up to 12,300 atoms), and nucleic acids (up to 6300 atoms).

Daniels, Andrew D.↗

NASA NTRS2000

A semiempirical study for the ground and excited states of free-base and zinc porphyrin-fullerene dyads

The ground and excited states of a covalently linked porphyrin-fullerene dyad in both its free-base and zinc forms (D. Kuciauskas et al., J. Phys. Chem. 100 (1996) 15926) have been investigated by semiempirical methods. The excited-state properties are discussed by investigation of the character of the molecular orbitals. All frontier MOs are mainly localized on either the donor or the acceptor subunit. Thus, the absorption spectra of both systems are best described as the sum of the spectra of the single components. The experimentally observed spectra are well reproduced by the theoretical computations. Both molecules undergo efficient electron transfer in polar but not in apolar solvents. This experimental finding is explained theoretically by explicitly considering solvent effects. The tenth excited state in the gas phase is of charge-separated character where an electron is transferred from the porphyrin donor to the fullerene acceptor subunit. This state is stabilized in energy in polar solvents due to its large formal dipole moment. The stabilization energy for an apolar environment such as benzene is not sufficient to lower this state to become the first excited singlet state. Thus, no electron transfer is observed, in agreement with experiment. In a polar environment such as acetonitrile, the charge-separated state becomes the S, state and electron transfer takes place, as observed experimentally. The flexible single bond connecting both the donor and acceptor subunits allows free rotation by ca. +/- 30 degrees about the optimized ground-state conformation. For the charge-separated state this optimized geometry has a maximum dipole moment. The geometry of the charge-separated state thus does not change relatively to the ground-state conformation. The electron-donating properties of porphyrin are enhanced in the zinc derivative due to a reduced porphyrin HOMO-LUMO energy gap. This yields a lower energy for the charge-separated state compared to the free-base dyad.

Bridged Compounds/chemistry↗

NASA NTRSDate not supplied

EVALUATION OF ACOUSTIC SNAPSHOT ARRAYS FOR ROTORCRAFT SOURCE NOISE CHARACTERIZATION

Historical development of acoustic hemispheres has required steady flight of a rotorcraft vehicle across a large linear array of microphones. The US Army, NASA, and Navy recently conducted a rotorcraft acoustics flight test in which multiple “snapshot” microphone arrays were used alongside a traditional linear microphone array. The snapshot arrays allow for a near instantaneous capture of rotorcraft acoustic emissions, without the need for steady flight. Development of the snapshot array is contained herein, and an evaluation of effectiveness of the array during adverse weather conditions. The snapshot arrays captured significant variation in acoustic emissions throughout a single run and between multiple runs of similar conditions. Hemispheres were created and modelled in land-use planning software and an investigation of A-weighted Sound Exposure Level (SEL [dBA]) was conducted. Sideline predictions of SEL compared well (within 0.1 dBA) between traditional and snapshot arrays, while centre line locations were less favourable with a difference of 1.6 dBA. Future refinement is required for the snapshot array technique, including advanced design of microphone placement and employing a semiempirical method to interpolate between measurement points, instead of the linear frequency weighting conventionally employed.

Rotorcraft↗

NASA NTRSDate not supplied

Broadband Predictions of Optimized Proprotors in Axial Forward Flight

A low-fidelity toolchain was used to predict broadband self-noise trends for three proprotors in axial flight: a baseline (C24ND) and two acoustically constrained proprotors (OPT-III and COPR-3). Rotor loads were predicted with the ANOPP Propeller Analysis System (PAS) and self-noise was predicted with the semiempirical method of Brooks, Pope, and Marcolini (BPM) implemented in the ANOPP2 Self-Noise Internal Functional Module (ASNIFM). Comparisons to experimental data revealed that trends for turbulent boundary layer trailing edge (TBL-TE) noise could be modeled across several flight conditions by increasing the boundary layer thicknesses via the trip setting. Since the Mach number range of the BPM method is exceeded in these predictions, a dependence of boundary layer displacement thickness on blade station Mach number was suggested as a possible reason for needing to model thicker boundary layers, suggesting that the TBL-TE model needs to be developed further. Bluntness vortex shedding noise (BVS) predictions required tuning the trailing edge thickness and trailing edge closure angle for each flight condition to match experimental trends, demonstrating that the BVS noise model is incomplete and that BVS noise may vary with the angle of attack. This study indicates that the BPM self-noise method needs to be improved, which will lead to more accurate broadband predictions.

Broadband self-noise↗

NASA NTRSDate not supplied

Broadband Predictions of Optimized Proprotors in Axial Forward Flight

Broadband self-noise↗

NASA NTRS1996

Defect Structure of Beta NiAl Using the BFS Method for Alloys

The semiempirical BFS method for alloys is generalized by replacing experimental input with first-principles results thus allowing for the study of complex systems. In order to examine trends and behavior of a system in the vicinity of a given point of the phase diagram a search procedure based on a sampling of selected configurations is employed. This new approach is applied to the study of the beta phase of the Ni-Al system, which exists over a range of composition from 45-60 at.% Ni. This methodology results in a straightforward and economical way of reproducing and understanding the basic features of this system. At the stoichiometric composition, NiAl should exist in a perfectly ordered B2 structure. Ni-rich alloys are characterized by antisite point defects (with Ni atoms in the Al sites) with a decrease in lattice parameters. On the Al-rich side of stoichiometry there is a steep decrease in lattice parameter and density with increasing Al content. The presence of vacancies in Ni sites would explain such behavior. Recent X-ray diffraction experiments suggest a richer structure: the evidence, while strongly favoring the presence of vacancies in Ni sites, also suggests the possibility of some vacancies in Al sites in a 3:1 ratio. Moreover, local ordering of vacant sites may be preferred over a random distribution of individual point defects.

Bozzolo, Guillermo↗

NASA NTRS1994

Computing Misalignments From Measured Contact Resistances

Misalignments of contacts in integrated circuits computed, and measured contact resistances corrected for effects of misalignments by use of method based on relatively simple mathematical model of measured contact resistance. Flange resistance of aligned contact multiplied by semiempirical factor. Method particularly useful in estimating effects of misalignments on four- and six-terminal (Kelvin-tap) contact-resistance measurements taken with L-shaped test structures.

Lieneweg, Udo↗

NASA NTRSDate not supplied

Physics-Informed Broadband Noise Source Identification and Prediction of an Ideally Twisted Rotor

This work aims to provide a physics-based approach for the prediction and isolation of broadband noise emanating from different regions of an ideally twisted rotor. A preliminary prediction was conducted using a lattice-Boltzmann method–very-large-eddy simulation (LBM-VLES) implemented within the software suite, PowerFLOW. Regions of particular interest to broadband noise were investigated by calculating one-third octave sound pressure levels of the unsteady pressure fluctuations acting on the rotor. These regions were then treated as individual Ffowcs Williams and Hawkings (FW-H) surfaces and simulated for three run conditions at a finer spatial resolution to identify the broadband noise from these separate regions and isolate it from the total acoustic spectra. These predictions were then compared to experimentally acquired data and to semiempirical prediction methods to highlight the acoustic contributions of various broadband noise generation mechanisms as well as to exemplify and explain shortcomings in the semiempirical methodology.

Christopher S Thurman↗

NASA NTRS1991

Thermomolecular effect on pressure measurements with orifices in transitional flow

Results are presented of a study carried out in order to verify a version of the method (presented at the 7th International Rarefied Gas Dynamics Symposium) for calculating the influence of thermomolecular flow on the pressures measured by means of orifices in walls exposed to rarefied gases. In these experiments, the 'orifice effect' is examined under conditions that are significantly different from those for which the semiempirical (SE) method of Kinslow and Potter (1971) was shown to be successful. Comparisons between the predicted results with flight data and the results obtained in the laboratory, combined with limited DSMC calculations, indicate that the SE method remains a useful tool which is relatively easy to apply and which gives good results when an appropriate energy accommodation coefficient is used.

Potter, J. L.↗

NASA NTRS1975

Diagnostic calculations of airframe-radiated noise

Methods of calculating airframe noise due to the following components are presented: wings and stabilizers, flaps, landing gear 'self-noise', landing gear bay (wheel well) oscillations, separated flow interaction with edges of cavities, and doors associated with gear deployment. The predominant source mechanisms were dipole-like in nature, being related to the local fluctuating aerodynamic forces on struts, airfoil edges, cavity edges, etc. Available data are converted into semiempirical prediction methods to enable a tentative rank ordering of noise sources. A sample application of these prediction procedures is carried out for a typical CTOL passenger jet using actual aircraft parameters, where available.

Hayden, R. E.↗