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Articles 1 - 4 of 4
Full-Text Articles in Engineering
Computational Studies Of Structure–Function Relationships Of Supported And Unsupported Metal Nanoclusters, Hongbo Shi
Computational Studies Of Structure–Function Relationships Of Supported And Unsupported Metal Nanoclusters, Hongbo Shi
Doctoral Dissertations
Fuel cells have been demonstrated to be promising power generation devices to address the current global energy and environmental challenges. One of the many barriers to commercialization is the cost of precious catalysts needed to achieve sufficient power output. Platinum-based materials play an important role as electrocatalysts in energy conversion technologies. In order to improve catalytic efficiency and facilitate rational design and development of new catalysts, structure–function relationships that underpin catalytic activity must be understood at a fundamental level. First, we present a systematic analysis of CO adsorption on Pt nanoclusters in the 0.2-1.5 nm size range with the aim …
Solution-Based Assembly Of Conjugated Polymers Into Nanofibers For Organic Electronics, Daniel E. Acevedo Cartagena
Solution-Based Assembly Of Conjugated Polymers Into Nanofibers For Organic Electronics, Daniel E. Acevedo Cartagena
Doctoral Dissertations
Solution-based crystallization of conjugated polymers offers a scalable and attractive route to develop hierarchical structures for electronic devices. The introduction of well-defined nucleation sites into metastable solutions provides a way to regulate the crystallization behavior, and therefore the morphology of the material. A crystallization method for generating metastable solutions of poly(3-hexylthiophene) (P3HT) was established. These metastable solutions allow P3HT to selectively crystallize into nanofibers (NFs) on graphene-coated surfaces. It was found that the crystallization kinetics is faster with increasing P3HT molecular weight and concentration. Through in situ atomic force microscopy, it was confirmed that NFs grow vertically in a face-on …
Interactions At The Aqueous Interface Of Large-Area Graphene: Colloidal-Scale And Protein Adsorption, Aaron Chen
Interactions At The Aqueous Interface Of Large-Area Graphene: Colloidal-Scale And Protein Adsorption, Aaron Chen
Doctoral Dissertations
This thesis addresses the interactive interfacial character of large-area supported graphene in an aqueous environment near neutral pH. Studies of molecular bio-interactions with proteins and colloidal interactions with microparticles probe the role of hydrophobicity, van der Waals, and electrostatic contributions with varied ionic strength. The respective roles of the silica support and the graphene itself are identified. Results are benchmarked against other systems directly in experiments, and against published behavior with other materials, especially self-assembled monolayers. The adhesive and adsorption behavior of supported graphene is also put into context by calculations of surface and interaction potentials. Interest in graphene is …
Surface Energy In Bond-Counting Models On Bravais And Non-Bravais Lattices, Tim Ryan Krumwiede
Surface Energy In Bond-Counting Models On Bravais And Non-Bravais Lattices, Tim Ryan Krumwiede
Doctoral Dissertations
Continuum models in computational material science require the choice of a surface energy function, based on properties of the material of interest. This work shows how to use atomistic bond-counting models and crystal geometry to inform this choice. We will examine some of the difficulties that arise in the comparison between these models due to differing types of truncation. New crystal geometry methods are required when considering materials with non-Bravais lattice structure, resulting in a multi-valued surface energy. These methods will then be presented in the context of the two-dimensional material graphene in a way that correctly predicts its equilibrium …