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Articles 1 - 5 of 5
Full-Text Articles in Chemistry
Heterogeneous Oxidation Of Multi-Component Aqueous Organic Aerosols: The Effect Of Transport Phenomena And Reaction Compartment On Reaction Kinetics., Tadini Wenyika Masaya
Heterogeneous Oxidation Of Multi-Component Aqueous Organic Aerosols: The Effect Of Transport Phenomena And Reaction Compartment On Reaction Kinetics., Tadini Wenyika Masaya
Graduate Theses, Dissertations, and Problem Reports
The surface-bulk partitioning of small organic molecules in aqueous droplets was investigated using molecular dynamics. The air-particle interface was modeled using a 80-Å cubic water box containing series of organic molecules and surrounded by gaseous OH radicals. The properties of the organic solutes within the interface and the water-bulk were examined at a molecular-level using density profiles and radial pair distribution functions. Molecules containing only polar functional groups such as urea and glucose are found predominantly in the water bulk, forming an exclusion layer near the water surface. Substitution of a single polar group by an alkyl group in sugars …
Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary
Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary
Graduate Theses, Dissertations, and Problem Reports
A thorough study of photoluminescent molecules involving the pyridine polypyrrole(ide) ligand platform has been conducted. A detailed analysis on speciation of the proligand H2(MesPDPPh) (H2MesPDPPh = 2,6-bis(5-mesityl-3-phenyl-1H-pyrrol-2-yl)-pyridine) and its dilithium salt Li2(MesPDPPh) revealed temperature- and solvent-dependent effects. These molecules, along with the hydrochloric acid adduct [H3(MesPDPPh)]Cl were found to exhibit short-lived photoluminescence in both tetrahydrofuran and benzene solution. These findings confirm the hypothesis that heavy-atom involvement is crucial for the favorable photophysical properties observed for the Zr(PDP)2 …
Novel Modes Of Synchronization And Extreme Events In Coupled Chemical Oscillators, David Allen Mersing
Novel Modes Of Synchronization And Extreme Events In Coupled Chemical Oscillators, David Allen Mersing
Graduate Theses, Dissertations, and Problem Reports
We experimentally and computationally investigate dynamical behaviors in coupled chemical oscillators. These networks of chemical oscillators are created using catalytic Ru(bpy)32+ loaded cation exchange beads submerged in catalyst-free Belousov-Zhabotinsky (BZ) solutions. Various network structures are created by utilizing the photosensitive nature of the Ru(bpy) 32+ catalyst. The response of the oscillators due to light stimuli can be characterized by constructing a phase response curve (PRC). The PRC quantifies the excitatory and inhibitory responses of BZ oscillators due to applied light perturbations as a function of the oscillators' phase. Different initial concentrations of reactants in the BZ reaction …
From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi
From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi
Graduate Theses, Dissertations, and Problem Reports
Density-functional theory (DFT) has gained popularity because of its ability to predict the properties of a large group of materials a priori. Even though DFT is exact, there are inaccuracies introduced into the theory due to the approximations in the exchange-correlation (XC) functionals. Over the 50 years of its existence, scientists have tried to improve the design of the XC functionals. The errors introduced by these functionals are not consistent across all types of solid-state materials. In this project, a high throughput framework was utilized to compare the theoretical DFT predictions with the experimental results available in the Inorganic Crystal …
Study Of Resonantly Stabilized Radicals In Combustion Environments, James H. Lee
Study Of Resonantly Stabilized Radicals In Combustion Environments, James H. Lee
Graduate Theses, Dissertations, and Problem Reports
Resonantly stabilized radicals (RSRs) play an important role in combustion environments due to their high stability resulting from resonance. Many RSRs such as the propargyl, allyl, or benzyl radicals are precursors to the formation of polycyclic aromatic hydrocarbons (PAHs), which can aggregate to form soot. Due to their stability, these RSRs can accumulate in combustion environments in significant quantities. The primary way these radical species are consumed in flames or by reactions with other abundant radicals, by self-recombination of propargyl to form benzene, or in the form of other abundant radicals such as the hydroxyl radical. Experimentally determining the pathways …