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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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NASA NTRS1985

Theoretical studies of transition metal dimers

The CASSCF approach was used to perform the MCSCF calculations for a number of transition metal dimers, including the Sc2, Ti2, Cr2, Cu2, TiV, Y2, Nb2, and Mo2 molecules; in addition, CASSCF/CI calculations were carried out for Sc2, Ti2, Cu2, and Y2. The CASSCF procedure is shown to provide a consistent set of calculations for these molecules, from which trends and a simple qualitative picture of the electronic structure may be derived. In particular, the calculations confirmed the ground states of the Sc2 and the TiV, and led to predictions for other molecules in this series. In addition to specific predictions, the study provides a simple qualitative picture of the bonding in these dimers.

Walch, Stephen P.↗

NASA NTRS1990

An outgassing model of non-metallic materials for the ascent of a Titan 4 launch vehicle

Outgassing of nonmetallic materials and components inside Titan IV's 2A compartment during ascent may present a problem to the payload community in relation to molecular deposition and degradation of sensitive payload surfaces. The procedure currently being developed to model the amounts, transport, and deposition of outgassed molecular contaminants onto a payload's sensitive surface consists of three phases. The first phase involves the development of a thermogravimetric method that recreates the increasing temperature and decreasing pressure profiles expected in the 2A compartment of the TIV launch vehicle during ascent. The second phase involves the determination of deposition rates of outgassed materials onto a payload surface, and the subsequent evaporation rate as a function of temperature of deposited material. The third phase takes the temperature and pressure profiles from phase one, the deposition and evaporation rates and kinetic coefficients determined in phase two, and incorporates them into the SPACE II computer program to determine which payload surfaces are most susceptible to molecular deposition from TIV's outgassing sources, and the level of permanent deposition expected on those surfaces.

Barrows, R. D.↗

NASA NTRS1989

Definition of NASTRAN sets by use of parametric geometry

Many finite element preprocessors describe finite element model geometry with points, lines, surfaces and volumes. One method for describing these basic geometric entities is by use of parametric cubics which are useful for representing complex shapes. The lines, surfaces and volumes may be discretized for follow on finite element analysis. The ability to limit or selectively recover results from the finite element model is extremely important to the analyst. Equally important is the ability to easily apply boundary conditions. Although graphical preprocessors have made these tasks easier, model complexity may not lend itself to easily identify a group of grid points desired for data recovery or application of constraints. A methodology is presented which makes use of the assignment of grid point locations in parametric coordinates. The parametric coordinates provide a convenient ordering of the grid point locations and a method for retrieving the grid point ID's from the parent geometry. The selected grid points may then be used for the generation of the appropriate set and constraint cards.

Baughn, Terry V.↗