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Articles 1 - 3 of 3
Full-Text Articles in Nanoscience and Nanotechnology
Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera
Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera
Doctoral Dissertations
In this work, a systematic computational study directed toward developing a molecular-level understanding of gas adsorption and diffusion characteristics in nano-porous materials is presented. Two different types of porous adsorbents were studied, one crystalline and the other amorphous. Physisorption and diffusion of hydrogen in ten iso-reticular metal-organic frameworks (IRMOFs) were investigated. A set of nine adsorbents taken from a class of novel, amorphous nano-porous materials composed of spherosilicate building blocks and isolated metal sites was also studied, with attention paid to the adsorptive and diffusive behavior of hydrogen, methane, carbon dioxide and their binary mixtures. Both classes of materials were …
Structure And Energetics Of Nanoparticles And Ionomer Films In Fuel Cell Catalyst Layers, Qianping He
Structure And Energetics Of Nanoparticles And Ionomer Films In Fuel Cell Catalyst Layers, Qianping He
Doctoral Dissertations
Improving the durability and utilization efficiency of the platinum-on-carbon (Pt/C) catalyst is of vital importance to the commercialization of the polymer electrolyte membrane fuel cell (PEMFC). This body of work provides molecular level insights to aid the fulfillment of this goal. Chapter 1 describes the use of molecular dynamics (MD) simulation in an effort to understand the Pt/C degradation issue from the nano-adhesion point of view. The roles of catalyst nanoparticle size, shape, Pt/C surface oxidation and the extent of ionomer film hydration are investigated to study their effects on nano-particle adhesion. It is found that the adhesion force strengthens …
Multi-Scale Characterization Of Nanostructured Sodium Aluminum Hydride, Shathabish Narasegowda
Multi-Scale Characterization Of Nanostructured Sodium Aluminum Hydride, Shathabish Narasegowda
Doctoral Dissertations
Complex metal hydrides are the most promising candidate materials for onboard hydrogen storage. The practicality of this class of materials is counter-poised on three critical attributes: reversible hydrogen storage capacity, high hydrogen uptake/release kinetics, and favorable hydrogen uptake/release thermodynamics. While a majority of modern metallic hydrides that are being considered are those that meet the criteria of high theoretical storage capacity, the challenges lie in addressing poor kinetics, thermodynamics, and reversibility. One emerging strategy to resolve these issues is via nanostructuring or nano-confinement of complex hydrides. By down-sizing and scaffolding them to retain their nano-dimensions, these materials are expected to …