Physical Sciences and Mathematics Commons^™

An Atomistic Study Of The Effects On Mechanical Properties And Bonding Interactions Of Carbon Nanofillers In Nylon 6 Nanocomposites, Michael Roth

Dissertations

Polymers have potential for a wide range of applications. The effectiveness of polymers can be further enhanced through the addition of nanofillers that improve thermal, mechanical, and electrical properties of the polymer. Carbon based nanofillers such as carbon nanotube (CNT), graphene, and carbon nanofibre (CNF) are of particular interest due to their high properties and high aspect ratios. However, limited understanding of the governing interactions of these nanofillers with polymers limits the effectiveness of the final nanocomposite.

The first facet of this dissertation focuses on determining the dominating interactions between pristine CNT and graphene with nylon 6 monomer and the …

Thermochemistry And Kinetics In Pyrolysis And Oxidation Of Oxygenated Chlorocarbons And Chlorinated Aromatics, Li Zhu

Dissertations

Thermochemical. properties, Δf_H°₂₉₈, S°₂₉₈, and Cp°(T) (5<=T/K<=6000), are determined using different ab inifio and density functional theory methods for three chloromethyl radicals, CH₂Cl, CHCl₂, CCl₃, all chlorobenzenes from monochlorobenzene to hexachlorobenzene, and all chlorophenols from ortho-, meta-, para-chlorophenol to pentachlorophenol. The B3LYP/6-31G(d,p) method is used in the structure optimization. The B3LYP/6-31G(3df,2p), QCISD(T)/6-3 I G(d,p), and CB S-Q methods are used in single point calculations of total electronic energies. Harmonic vibration frequencies are scaled for zero point energies and thermal corrections. Isodesmic reaction(s) are utilized at each calculation level to determine Δf_H°₂₉₈ of each species. Contributions to S°₂₉₈ and Cp°(T) from …