SEARCH · Engineering Papers
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
A new semiempirical method has been developed to predict the concentration dependence of the heats of formation and lattice parameters of binary alloys consistent with equivalent crystal theory. This method accurately predicts the composition dependence of the lattice parameters both qualitatively and quantitatively. A simple formulation is provided of the algorithm for performing defect calculations.
Ab initio and semiempirical electronic structure methods are usually implemented in separate software packages or use entirely different code paths. As a result, it can be time-consuming to transfer an established ab initio electronic structure scheme to a semiempirical Hamiltonian. Here we present an approach to unify ab initio and semiempirical electronic structure code paths based on a separation of the wavefunction ansatz and the needed matrix representations of operators. With this separation, the Hamiltonian can refer to either an ab initio or semiempirical treatment of the resulting integrals. We built a semiempirical integral library and interfaced it to the GPU-accelerated electronic structure code TeraChem. Equivalency between ab initio and semiempirical tight-binding Hamiltonian terms is assigned according to their dependence on the one-electron density matrix. The new library provides semiempirical equivalents of the Hamiltonian matrix and gradient intermediates, corresponding to those provided by the ab initio integral library. This enables the straightforward combination of semiempirical Hamiltonians with the full pre-existing ground and excited state functionality of the ab initio electronic structure code. We demonstrate the capability of this approach by combining the extended tight-binding method GFN1-xTB with both spin-restricted ensemble-referenced Kohn–Sham and complete active space methods. We also present a highly efficient GPU implementation of the semiempirical Mulliken-approximated Fock exchange. The additional computational cost for this term becomes negligible even on consumer-grade GPUs, enabling Mulliken-approximated exchange in tight-binding methods for essentially no additional cost.
A simple semiempirical method is presented for determination of the spectral reflectance of a powdered binary mineral mixture. This technique uses a two-stream radiative transfer model (a modified Kubelka-Munk model) on a particulate medium of isotroic scatterers The particles are assumed to be much larger than the wavelength of light under consideration. This same method can be used to determine the relative proportion of components in a mixture for which the spectral reflectance is known. Binary mixtures of olivine, two pyroxenes, and magnetite are used to test this model. The theoretical and empirical results agree approximately within experimental errors.
Semiempirical method for prediction of incident reflecting shock effects on turbulent boundary layer flow
Flow coefficients applicable to area-weighted pitot rake mass flow rate measurements are presented for fully developed, turbulent flow in an annulus. A turbulent velocity profile is generated semiempirically for a given annulus hub-to-tip radius ratio and integrated numerically to determine the ideal mass flow rate. The calculated velocities at each probe location are then summed, and the flow rate as indicated by the rake is obtained. The flow coefficient to be used with the particular rake geometry is subsequently obtained by dividing the ideal flow rate by the rake-indicated flow rate. Flow coefficients ranged from 0.903 for one probe placed at a radius dividing two equal areas to 0.984 for a 10-probe area-weighted rake. Flow coefficients were not a strong function of annulus hub-to-tip radius ratio for rakes with three or more probes. The semiempirical method used to generate the turbulent velocity profiles is described in detail.
The formation and growth of transitional separation bubbles can significantly affect boundary-layer development on airfoils operating at low chord Reynolds numbers. Of primary concern is the change in boundary-layer thickness between laminar separation and turbulent reattachment. This can be estimated using semiempirical methods, such as the one devised by Horton (1968), which are based on solutions to the integral forms of the boundary-layer equations. The applicability of these methods at low Reynolds numbers was investigated using hot-wire measurements of bubbles formed on an NACA 66(3)-018 airfoil at chord Reynolds numbers of 50,000-200,000. The momentum thickness growth between separation and transition was found to be similar to that predicted for a laminar half-jet and appears to be influenced by the momentum thickness Reynolds number at separation. This parameter also was found to have a noticeable effect on the Reynolds number based on the length of a bubble's laminar portion.
Two semiempirical theories which provide a basis for determining the turbulent friction and heat exchange near a wall are presented: (1) the Prandtl-Karman theory, and (2) the theory utilizing an equation for the energy of turbulent pulsations. A comparison is made between exact numerical methods and approximate integral methods for computing the turbulent boundary layers in the presence of pressure, blowing, or suction gradients. Using the turbulent flow around a plate as an example, it is shown that, when computing turbulent flows with external turbulence, it is preferable to construct a turbulence model based on the equation for energy of turbulent pulsations.
A new method is presented for the calculation of heats of formation, lattice parameters and cohesive energies of binary alloys. The method is applied to some fcc alloys and compared with experimental data, as well as other semiempirical results.
A method is described for the prediction of rolling moments on a wing penetrating a vortex velocity field generated by a large aircraft. Rolling moments are determined from lifting pressure coefficients computed with an inviscid-flow linear panel method. Two empirical corrections are included to account for the lifting efficiency of an airfoil section and the local stall on the wing. Predicted rolling moments are compared with those from two windtunnel experiments. Results indicate that experimental rolling moments, for which the Reynolds number of the following wing is low, should be interpreted with caution.
A semi-empirical method is presented for the estimation of aerodynamic forces and moments acting on a steadily spinning (rotating) light airplane. The airplane is divided into wing, body, and tail surfaces. The effect of power is ignored. The strip theory is employed for each component of the spinning airplane to determine its contribution to the total aerodynamic coefficients. Then, increments to some of the coefficients which account for centrifugal effect are estimated. The results are compared to spin tunnel rotary balance test data.
An aircraft designed to meet low sonic boom or shaped ground overpressure signature requirements has a volume and lift equivalent area distribution which is in close agreement with the equivalent areas of a desired theoretical curve. Final-stage design modifications of the aircraft's geometry to meet this requirement are usually made through adjustments to the fuselage normal cross-section areas that are derived from the corresponding fuselage equivalent areas by iterative methods. The time required to obtain a good agreement between the desired low-boom area distribution and the conceptual aircraft total area distribution can be reduced by using a semi-empirical method which eliminates much of the final trial-and-error iteration previously employed. Fuselages from conceptual aircraft designed to generate low sonic boom ground overpressures at cruise Mach numbers of 2.0 and 3.0 were used as examples to examine the method's capabilities and limitations. Results indicated that the method has merit as a design tool consistent with other linear theory methods.
The prediction of conventional or STOVL turbojet propulsion system-using aircraft noise is presently undertaken by means of a method incorporating empirical models for jet-mixing noise, engine core noise, and broadband shock noise. The free-jet noise is coupled with a novel empirical equation for ground-interaction noise generated by a vertically impinging jet, and supplemented with the out-of-ground-effect free-jet acoustic directivity pattern of a Harrier-type vectoring nozzle installation. This acoustic-prediction method yielded reasonable agreement with measured far-field Harrier noise during hover in and out of ground effect. Unlike small-scale studies of jet impingement on a hard surface, no tones were found in the present Harrier nozzle spectra.
We extend the method of Bozzolo, Ferrante and Smith (BFS) for the study of alloy energetics to include a description of the local environment in specific ordered structures. The concept of bond-diagrams is introduced and applied to fcc binary compounds. A simple example of the parameterization of the bond-diagrams is done with reference to available first-principles calculations of Ni-Pt ordered alloys.
Explore the source record for details and available documents.
Explore the source record for details and available documents.
Explore the source record for details and available documents.
Explore the source record for details and available documents.
Companion acoustic liner attenuation predictions and flight data representative of certification conditions are analyzed to determine the validation quality and gain an understanding of current prediction shortcomings. These comparisons are limited to the inlet broadband component of fan noise. Two prediction methods are assessed: a traditional, semiempirical model, and a computational approach with a parabolic duct propagation code coupled with a Ffowcs Williams-Hawkings solver for free-field propagation. The semiempirical method is widely used for aircraft system noise predictions, but does not explicitly account for several physical parameters important for sound attenuation. The computational approach includes these effects, but requires a significant increase in cycle time. For the three-degree-of-freedom (3DOF) liner tested, both methods have a bias error less than 0.5 dB for cutback and takeoff power settings, and a much larger 3–4 dB bias for approach power setting. The standard deviation of each method varies between 1–2 dB for different conditions. The similar performance of both approaches illustrates that, in this instance, the additional complexity of the computational approach does not provide a clear improvement over the semiempirical method. Planned improvements to the numerical grid and source assumptions may result in reevaluation of this conclusion in later work.