Engineering Commons^™

Molecular-Level Modeling Of Proton Transport In Aqueous Systems And Polymer Electrolyte Membranes: A Reactive Molecular Dynamics Study, Myvizhi Esai Selvan

Doctoral Dissertations

Proton exchange membrane (PEM) fuel cells are an eco-friendly power source that has great potential to reduce our oil dependence for our stationary and transportation applications. In order to make PEM fuel cells an economically viable option, further effort is needed to improve proton conduction under wide operating conditions and reduce the cost of production. Design and synthesis of novel membranes that have superior characteristics require a fundamental molecular-level understanding of the relationship between the polymer chemistry, water content and proton conduction. The performance of a fuel cell is influenced by the electrochemical and molecular/proton transport processes that occur at …

An Adaptive Nonparametric Modeling Technique For Expanded Condition Monitoring Of Processes, Matthew John Humberstone

Doctoral Dissertations

New reactor designs and the license extensions of the current reactors has created new condition monitoring challenges. A major challenge is the creation of a data-based model for a reactor that has never been built or operated and has no historical data. This is the motivation behind the creation of a hybrid modeling technique based on first principle models that adapts to include operating reactor data as it becomes available.

An Adaptive Non-Parametric Model (ANPM) was developed for adaptive monitoring of small to medium size reactors (SMR) but would be applicable to all designs. Ideally, an adaptive model should have …

Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong

Doctoral Dissertations

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage.

This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities of …

Multi-Scale Simulation Of Linear, Short-Chain Polyethylene Liquids Under Flow Conditions, Jun Mo Kim

Doctoral Dissertations

The rheological and structural properties of polymeric liquids cannot be condensed within a single numerical model. They should be described within hierarchical, multi-level numerical models in which each sub-model is responsible for different time and length scales; atomistic, mesoscopic, and continuum. In this study, the rheological and structural properties of linear, short-chain polyethylene liquids were investigated from the classical atomistic level to the mesoscopic and continuum levels of description. At the atomistic level of description, nonequilibrium molecular dynamics (NEMD) simulations of linear, short-chain polyethylene liquids spanning from C16H24 to C128H256 were performed to advance our knowledge of fundamental characteristic of …