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Full-Text Articles in Mechanical Engineering
Kinetics Of Elementary Reactions In Graphene Oxidation And Kinetics Of Oh* In Hydrogen Flames, Siamak Mahmoudi
Kinetics Of Elementary Reactions In Graphene Oxidation And Kinetics Of Oh* In Hydrogen Flames, Siamak Mahmoudi
Theses and Dissertations--Mechanical Engineering
Due to diverse applications of graphene, a kinetic mechanism describing rates of elementary reactions is extremely useful. To achieve that goal the elementary reactions need to be detected and their rates need to be determined. In this work the objectives are to use first-principle tools to find those reactions and analyze their paths in the context of graphene oxidation. Density functional theory (DFT) calculations provide the best approximation to the Schr\"{o}dinger equation, which is not feasible to solve analytically for large molecules like graphene. We have performed these calculations to find stable configurations (geometry optimization) and minimum energy paths between …
Theoretical Study Of Thermal Analysis Kinetics, Yunqing Han
Theoretical Study Of Thermal Analysis Kinetics, Yunqing Han
Theses and Dissertations--Mechanical Engineering
In the past decades, a great variety of model fitting and model free (isoconversional) methods have been developed for extracting kinetic parameters for solid state reactions from thermally stimulated experimental data (TGA, DSC, DTA etc.). However, these methods have met with significant controversies about their methodologies. Firstly, model-fitting methods have been strongly criticized because almost any reaction mechanism can be used to fit the experimental data satisfactorily with drastic variations of the kinetic parameters, and no good criterion exists to tell which mechanism is the best choice. Secondly, previous model free methods originated from the isoconversional principle, which is often …