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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.↗

DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1971

Propellant thermal stratification

The term thermal stratification is used to express nonuniform heat distribution within the bulk propellant. The nonuniform distribution of heat results in significant temperature variations in booster propulsion propellants and causes an undesirable increase in the self-pressurization rate of cryogen storage systems. A semiempirical prediction method has been developed for high gravity environments and is adequate for design purposes; model accuracy is somewhat limited to similarity in tank geometries, and additional work is needed to extend the correlation range. Several low gravity environment models that cover a broad range of predicted results have been developed. There are no applicable data by which any of these models may be selected in preference over the others.

Winstead, T. W.↗

NASA NTRS1973

Review of drag measurements from flight tests of manned aircraft with comparisons to wind-tunnel predictions

In-flight studies of the overall and local components of drag of many types of aircraft were conducted. The primary goal of these studies was to evaluate wind-tunnel and semiempirical prediction methods. Some evaluations are presented in this paper which may be summarized by the following observations: Wind-tunnel predictions of overall vehicle drag can be accurately extrapolated to flight Reynolds numbers, provided that the base drag is removed and the boattail areas on the vehicle are small. The addition of ablated roughness to lifting body configurations causes larger losses in performance and stability than would be expected from the added friction drag due to the roughness. Successful measurements of skin friction have been made in flight to Mach numbers above 4. A reliable inflatable deceleration device was demonstrated in flight which effectively stabilizes and decelerates a lifting aircraft at supersonic speeds.

Pyle, J. S.↗

NASA NTRS1973

A comparison of the noise characteristics of full scale and model helicopter rotors

Full scale and model rotor noise results are compared in terms of the spectral content, the directivity patterns, and the dependence on tip speed and rotor thrust/pitch angle. Each of the three main noise sources (rotational, low-frequency broadband, and high-frequency broadband) are reviewed separately, and account is taken of the measurement angle relative to the rotor disc. Blade 'scaling' effects are discussed together with the agreement between existing theoretical and semiempirical prediction methods. It is shown that in general good agreement is obtained between the full scale and model rotors for the spectral content and the velocity and thrust dependencies, while the 'scaling' factors associated with the low-frequency broadband noise do not seem to be appropriate.

Leverton, J. W.↗

NASA NTRS1978

Flight-measured pressure characteristics of aft-facing steps in high Reynolds number flow at Mach numbers of 2.20, 2.50, and 2.80 and comparison with other data

The YF-12 airplane was studied to determine the pressure characteristics associated with an aft-facing step in high Reynolds number flow for nominal Mach numbers of 2.20, 2.50, and 2.80. Base pressure coefficients were obtained for three step heights. The surface static pressures ahead of and behind the step were measured for the no-step condition and for each of the step heights. A boundary layer rake was used to determine the local boundary layer conditions. The Reynolds number based on the length of flow ahead of the step was approximately 10 to the 8th power and the ratios of momentum thickness to step height ranged from 0.2 to 1.0. Base pressure coefficients were compared with other available data at similar Mach numbers and at ratios of momentum thickness to step height near 1.0. In addition, the data were compared with base pressure coefficients calculated by a semiempirical prediction method. The base pressure ratios are shown to be a function of Reynolds number based on momentum thickness. Profiles of the surface pressures ahead of and behind the step and the local boundary layer conditions are also presented.

Powers, S. G.↗