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...

 Flash Boiling atomization is one of the most effective means of generating a fine and narrow-dispersed spray. Unless its complexity its potential has not been fully realized. In This Paper, a three dimensional chamber has been modeled with a straight fuel injector. Effect of Flash Boiling has been investigated by computational fluid dynamics (CFD) techniques. A finite volume approach with the ...

Using the acetylene, ethylene and ethane series, the applicability of the Modified Extended Hiickel Method in the determination of the atomization energies as well as stable configurations of molecules has been demonstrated. It is believed, moreover, that within the procedual framework of our proposed technique the proportionality constants Fa (HH) =2.00, Fa (CH) =1.75, F0(CC) = 2.10 and FW(CC)...

Very fine (d < 10/~m) metal and alloy powders can be produced efficiently by a high pressure gas atomization (HPGA) technique. Rapid solidification processing, metal injection molding, thermal spraying and other emerging powder-processing approaches benefit from the use of such fine powders. This paper reports on the results of an investigation of gas atomization process dynamics with emphasis ...

Atomization of liquid fuel jets by cross-flowing air is critical to the performance of many aerospace combustors. Recent advances in numerical methods and increases in computational power have enabled the first principle, high fidelity simulation of this phenomenon. In the recent past we demonstrated for the first time such simulations that were comprehensively validated against experimental da...

The current understanding of droplet generation processes from liquid films is reviewed. Films are defined as liquids with one free and one wall-bound surface. In many of the systems where films occur, atomization is an undesirable side-effect of the two-phase flow. The motivation for this study, however, is a process where atomization from the film is the goal—a gas-centered swirl coaxial rock...