Engineering Commons^™

Modeling The Peak Absorption Of Meh-Ppv In Various Solvents Using Density Functional Theory, Corell H. Moore

Theses and Dissertations

Density Functional Theory (DFT) and time-dependent Density Functional Theory (TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules and have been useful tools for research in organic photovoltaics. In this work, DFT is first used to explain the red shift in the absorption spectrum and increased absorption observed in MEH-PPV. Initially, the modeling of the red-shift in the absorption peak of MEH-PPV is studied using Gaussian 03 software with the global hybrid functional B3LYP for exchange-correlation and the 6-31G basis set. DFT and TD-DFT are used to separately study the effects of polymer chain length, carbon-carbon double-bond stretching, …

Capillarity And Two-Phase Fluid Transport In Media With Fibers Of Dissimilar Properties, Thomas M. Bucher Jr.

Theses and Dissertations

Capillarity is a physical phenomenon that acts as a driving force in the displacement of one fluid by another within a porous medium. This mechanism operates on the micro and nanoscale, and is responsible for countless observable events. This can include applications such as absorption in various hygiene products, self-cleaning surfaces such as water beading up and rolling off a specially-coated windshield, anti-icing, and water management in fuel cells, among many others.

The most significant research into capillarity has occurred within the last century or so. Traditional formulations for fluid absorption include the Lucas–Washburn model for porous media, which is …