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Full-Text Articles in Structural Materials
Development Of Density-Functional Tight-Binding Methods For Chemical Energy Science, Quan Vuong
Development Of Density-Functional Tight-Binding Methods For Chemical Energy Science, Quan Vuong
Doctoral Dissertations
Density-functional tight-binding (DFTB) method is an approximation to the popular first-principles density functional theory (DFT) method. Recently, DFTB has gained considerable visibility due to its inexpensive computational requirements that confer it the capability of sustaining long-timescale reactive molecular dynamics (MD) simulations while providing an explicit description of electronic structure at all time steps. This capability allows the description of bond formation and breaking processes, as well as charge polarization and charge transfer phenomena, with accuracy and transferability beyond comparable classical reactive force fields. It has thus been employed successfully in the simulation of many complex chemical processes. However, its applications …
Carbon Oxidation At The Atomic Level: A Computational Study On Oxidative Graphene Etching And Pitting Of Graphitic Carbon Surfaces, Simon Schmitt
Carbon Oxidation At The Atomic Level: A Computational Study On Oxidative Graphene Etching And Pitting Of Graphitic Carbon Surfaces, Simon Schmitt
Theses and Dissertations--Mechanical Engineering
In order to understand the oxidation of solid carbon materials by oxygen-containing gases, carbon oxidation has to be studied on the atomic level where the surface reactions occur. Graphene and graphite are etched by oxygen to form characteristic pits that are scattered across the material surface, and pitting in turn leads to microstructural changes that determine the macroscopic oxidation behavior. While this is a well-documented phenomenon, it is heretofore poorly understood due to the notorious difficulty of experiments and a lack of comprehensive computational studies. The main objective of the present work is the development of a computational framework from …
Functional Nanocomposites From Self-Assembly Of Block Copolymers With Nanoparticles, Xinyu Wang
Functional Nanocomposites From Self-Assembly Of Block Copolymers With Nanoparticles, Xinyu Wang
Doctoral Dissertations
This dissertation studied the proper distribution and location control of nanoparticles (NPs) within block copolymer (BCP) templates. A facile ligand exchange reaction was introduced for the hydrophilic magnetic NPs (MNPs) that are readily dispersed in polar solvents with outstanding stability. Small molecule ligands were selected to associate strongly with particle surfaces, provide hydrophilic termini for polarity matching with polar solvents, and offer the potential for hydrogen-bonding interactions to facilitate NP incorporation into polymers. Areal ligand densities of NPs indicated a significant increase in the ligand coverage after the exchange reaction. Hydrophilic MNPs were shown to drive the self-assembly of BCPs …