Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the cons...

The accuracy and effectiveness of various kinetic-energy functionals in providing total noninteracting kinetic energies, atomization kinetic energies, and equilibrium properties is evaluated. Employing converged Kohn-Sham densities, we assess various kinetic-energy functionals in a non-self-consistent manner. It is found that the gradient expansion, the Pearson-Gordon local truncation scheme, a...

Metal powders prepared by laminar flow gas atomization have the advantages of small particle size and narrow distribution. At present, research on mainly focuses influence process parameters powder characteristics, but mechanism is still not clear. In this work, flow, primary secondary breakup mechanism, morphology are systematically investigated through numerical simulation experimental analys...

Graphite furnace techniques are characterized by excellent analytical sensitivity. They are methods of choice for the determination of trace elements in various environmental, biological, and clinical samples. However, they can be plagued by chemical and background interferences which complicate methods development and sample analysis. Using the graphite platform technique, these interferences ...

Numerical simulations of combustion in aircraft engines is quite complex, as it requires an adequate description of liquid fuel injection, liquid fuel atomization, drop breakup, drop dynamics, and evaporation, large-scale turbulent fuel air mixing, small scale molecular fuel air mixing, chemical reactions, and turbulence/chemistry interactions. In the present paper, we have identified three of ...

The unique meta-GGA (generalized gradient approximation) exchange functional of Becke and Roussel (BR89) and the correlation functional of Becke related to it (B94) are represented for the first time in an analytical form. All functional derivatives are then obtained analytically, which allows an efficient self-consistent implementation. A brief assessment of this "BR89B94" meta-GGA scheme is m...

Shifted contour auxiliary field Monte Carlo is implemented for molecular electronic structure using a plane-waves basis and norm conserving pseudopotentials. The merits of the method are studied by computing atomization energies of H2, BeH2, and Be2. By comparing with high correlation methods, DFT-based norm conserving pseudopotentials are evaluated for performance in fully correlated molecular...

Sound wave propagation arising from the highfrequency acoustic irradiation of a fluid can generate considerable stresses at the free surface of the fluid leading toward its destabilization and subsequent breakup. If the fluid comprises a polymer solution, the evaporation of the solvent from the aerosols that are generated as a consequence of the atomization process leaves behind a solidified po...

Title of Document: SPRAY FLAME AND EXHAUST JET CHARACTERISTICS OF A PRESSURIZED SWIRL COMBUSTOR Martin Brendan Linck, Doctor of Philosophy, 2006 Directed By: Professor Ashwani K. Gupta Department of Mechanical Engineering This work describes an investigation of swirl-stabilized flames, created in a combustor featuring co-annular swirling airflows, under unenclosed, enclosed, and submerged condi...