Engineering Commons^™

Computational Studies Of Ion Transport In Polymer Electrolytes, Hui Wu

Doctoral Dissertations

Improving ionic conductivity and lithium mobility in polymer electrolytes is important for their practical use for battery electrolytes. In this study, a combination of molecular dynamics and Monte Carlo simulations was used to bring insight into lithium ion transport in poly(ethylene oxide) (PEO) with plasticizers and also next to alumina solid surface doped with lithium salt. The simulations were performed using a moderately high molecular weight polymer (Mn = 10,000 g/mol) at an EO:Li ratio of 15. For the plasticized system, the PEO with LiN(CF3SO 2)2 (LiTFSI) was mixed with 10 wt% plasticizers that included either cyclic ethylene carbonate …

Role Of Ammonia In The Activiation Of Methanol Dehydrogenase/Cytochrome C(L) Enzyme, Ancy Kunjumon

Doctoral Dissertations

Recent advancement in enzyme catalysis has opened ways to design efficient biocatalysts, bio-sensors and bio-fuel cells. An in-depth knowledge about the mechanism of the reaction taking place within the enzymes is of great importance to achieve these goals. In this dissertation, various computation methods are applied to investigate the mechanism behind enzyme catalysis in the presence of compounds called activators.

Methanol dehydrogenase (MDH) is a well-known bio-catalyst that can oxidize excess of methanol from the environment to formaldehyde. The enzyme works well within the bacterial environment, but under in vitro, it loses activity. Ammonia is used as an activator …

Investigation Of Microbubble/Droplet Formation In Cross-Flow And Co-Flow Micro Devices, Tom J. John

Doctoral Dissertations

The primary goal of the work presented in this dissertation is to generate microbubbles of a diameter of less than 15μm inside micro channels. In order to achieve this detailed understanding, the facts and limitations behind the generation of microbubbles inside a micro channel are determined from existing literature. The major limitations of the current bubble/droplet generators are found to be the bubble confinement effect, the merging of bubbles, the difficulty in determining bubble diameter and the need for smaller channels to generate smaller bubbles. A device eliminating these drawbacks is conceptualized, and its feasibility is studied using COMSOL® and …