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Full-Text Articles in Engineering
A Study Of Diblock Copolymer/Charged Particle Nanoporous Membranes; Morphology, Design And Transport Property Modeling, Bo Zhang
Doctoral Dissertations
A combination of self-consistent field theory and density functional theory was used to examine the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a neutral or charged nanoparticle attached either between the two blocks or at the end of copolymer. Particle size was varied between one and four tenths of the radius of gyration of the copolymer. Phase diagrams were constructed and analyzed in terms of thermodynamic diagrams to understand the molecular-level self-assembly processes with the aim of determining the appropriate morphologies used as nanoporous membranes, (i.e. the periodic, hexagonal arrays of cylinders wherein the particles would primarily be …
Modeling Chemical Degradation And Proton Transport In Perfluorosulfonic Acid Ionomers, Milan Kumar
Modeling Chemical Degradation And Proton Transport In Perfluorosulfonic Acid Ionomers, Milan Kumar
Doctoral Dissertations
The ionomer-membrane interface in a membrane electrode assembly connects the catalyst and membrane and allows hydrated protons to move between the catalyst and membrane. The continuous operation of the polymer membrane electrolyte fuel cell at high temperature and/or in frequent freeze/thaw cycles leads to membrane degradation and delamination of the interface, which lower the proton conductivity. In this dissertation, we modeled the chemical degradation and proton conductivity of perfluorosulfonic acid (PFSA) ionomers by ab initio calculations and macroscopic modeling. All ab initio calculations were performed using Gaussian 03 suites of program by employing B3LYP/6-311++G** method/basis set. The macroscopic modeling involves …