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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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22 records · Page 2

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗

Asymptotic solution for the reflectivity of a very rough surface

Asymptotic solutions for the reflectivity of a very rough surface are obtained in closed form up to second order in variance of slope. The zeroth-order solution gives the reflectivity of a specular surface and the sum of the higher-order terms yields the net effect of the rough surface. Within the common regions of validity of small rms slope and incident angle not close to grazing, the result agrees very well with those obtained with numerical methods.

Tsang, L.↗

Bulk-Flow Analysis of Hybrid Thrust Bearings for Advanced Cryogenic Turbopumps

A bulk-flow analysis and computer program for prediction of the static load performance and dynamic force coefficients of angled injection, orifice-compensated hydrostatic/hydrodynamic thrust bearings have been completed. The product of the research is an efficient computational tool for the design of high-speed thrust bearings for cryogenic fluid turbopumps. The study addresses the needs of a growing technology that requires of reliable fluid film bearings to provide the maximum operating life with optimum controllable rotordynamic characteristics at the lowest cost. The motion of a cryogenic fluid on the thin film lands of a thrust bearing is governed by a set of bulk-flow mass and momentum conservation and energy transport equations. Mass flow conservation and a simple model for momentum transport within the hydrostatic bearing recesses are also accounted for. The bulk-flow model includes flow turbulence with fluid inertia advection, Coriolis and centrifugal acceleration effects on the bearing recesses and film lands. The cryogenic fluid properties are obtained from realistic thermophysical equations of state. Turbulent bulk-flow shear parameters are based on Hirs' model with Moody's friction factor equations allowing a simple simulation for machined bearing surface roughness. A perturbation analysis leads to zeroth-order nonlinear equations governing the fluid flow for the thrust bearing operating at a static equilibrium position, and first-order linear equations describing the perturbed fluid flow for small amplitude shaft motions in the axial direction. Numerical solution to the zeroth-order flow field equations renders the bearing flow rate, thrust load, drag torque and power dissipation. Solution to the first-order equations determines the axial stiffness, damping and inertia force coefficients. The computational method uses well established algorithms and generic subprograms available from prior developments. The Fortran9O computer program hydrothrust runs on a Windows 95/NT personal computer. The program, help files and examples are licensed by Texas A&M University Technology License Office. The study of the static and dynamic performance of two hydrostatic/hydrodynamic bearings demonstrates the importance of centrifugal and advection fluid inertia effects for operation at high rotational speeds. The first example considers a conceptual hydrostatic thrust bearing for an advanced liquid hydrogen turbopump operating at 170,000 rpm. The large axial stiffness and damping coefficients of the bearing should provide accurate control and axial positioning of the turbopump and also allow for unshrouded impellers, therefore increasing the overall pump efficiency. The second bearing uses a refrigerant R134a, and its application in oil-free air conditioning compressors is of great technological importance and commercial value. The computed predictions reveal that the LH2 bearing load capacity and flow rate increase with the recess pressure (i.e. increasing orifice diameters). The bearing axial stiffness has a maximum for a recess pressure rati of approx. 0.55. while the axial damping coefficient decreases as the recess pressure ratio increases. The computer results from three flow models are compared. These models are a) inertialess, b) fluid inertia at recess edges only, and c) full fluid inertia at both recess edges and film lands. The full inertia model shows the lowest flow rates, axial load capacity and stiffness coefficient but on the other hand renders the largest damping coefficients and inertia coefficients. The most important findings are related to the reduction of the outflow through the inner radius and the appearance of subambient pressures. The performance of the refrigerant hybrid thrust bearing is evaluated at two operating speeds and pressure drops. The computed results are presented in dimensionless form to evidence consistent trends in the bearing performance characteristics. As the applied axial load increases, the bearing film thickness and flow rate decrease while the recess pressure increases. The axial stiffness coefficient shows a maximum for a certain intermediate load while the damping coefficient steadily increases. The computed results evidence the paramount of centrifugal fluid inertia at low recess pressures (i.e. low loads), and where there is actually an inflow through the bearing inner diameter, accompanied by subambient pressures just downstream of the bearing recess edge. These results are solely due to centrifugal fluid inertia and advection transport effects. Recommendations include the extension of the computer program to handle flexure pivot tilting pad hybrid bearings and the ability to calculate moment coefficients for shaft angular misalignments.

SanAndres, Luis↗

Finite-field Calculations of Molecular Polarizabilities Using Field-Induced Polarization Functions: Second- and Third-order Perturbation Correlation Corrections to the Coupled Hartree-Fock Polarizability of H2O

Ordinary Rayleigh-Schroudinger perturbation theory with Moller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. Pade approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced lslp2d/lp polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using Pade approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.

Langhoff, S. R.↗