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Full-Text Articles in Physical Sciences and Mathematics
Correlating Morphology To Performance In Conjugated Polymer Nanocomposite Thin Films, Siddharth Pradhan
Correlating Morphology To Performance In Conjugated Polymer Nanocomposite Thin Films, Siddharth Pradhan
Masters Theses
The morphology and performance of thin films that consist of conjugated polymers and nanoparticles are investigated in this thesis. In the first system, the morphology of the nanocomposite that consists of low band gap alternating copolymers with a methano-fullerene are determined by neutron scattering and correlated to their photovoltaic performance as polymer solar cells. These results show that the conjugated alternating copolymers have high miscibility relative to other conjugated polymers. The analysis of the scattering data shows that the morphology of the conjugated polymer-fullerene bulk heterojunction can be described as the formation of aggregates on two length scales. Important parameters …
Catalytic Methane Dissociative Chemisorption Over Pt(111): Surface Coverage Effects And Reaction Path Description, Inara Colon-Diaz
Catalytic Methane Dissociative Chemisorption Over Pt(111): Surface Coverage Effects And Reaction Path Description, Inara Colon-Diaz
Masters Theses
Density functional theory calculations were performed to study the dissociative chemisorption of methane over Pt(111) with the idea of finding the minimum energy path for the reaction and its dependence on surface coverage. Two approaches were used to evaluate this problem; first, we used different sizes of supercells (2x2, 3x3, 4x4) in order to decrease surface coverage in the absence of pre-adsorbed H and CH3 fragments to calculate the energy barriers of dissociation. The second approach uses a 4x4 unit cell and surface coverage is simulated by adding pre-absorbed H and CH3 fragments. Results for both approaches show …