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Showing 1 to 6 of 6 for “"chemical simulation"”.
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Semiclassical Approaches to Complex Chemical Simulation in Real Time
… quantum effects into molecular dynamics simulations. However, a variety of numerical challenges associated with SC methods, such as the cumbersome search for special trajectories, or the integration of highly oscillatory functions (i.e. the SC ``sign problem"), generally renders SC theory …
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Chemical simulation of hydrogen generation in a plasma fuel reformer
… used the GRI methane combustion mechanism in our simulations. The goal was to characterize the reactor to be able to understand and predict its performance for a wide range of operating conditions, such as different flow rates, air to fuel flow ratio or power supply. The simulation tool used for …
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Exergetic Analysis Of Hydrogen Combustion Involving Electronically Excited Species
… involves modeling reaction mechanisms and chemical kinetics. Exergy analysis of combustion devices focuses on combustion irreversibility, including mixing, internal heat transfer, and oxidation. This novel research project merges these two branches of research.</p> <p> The focus of this …
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Modeling the oxidation surface reaction on uranium metal
… methods. Prior work in surface reaction simulation is briefly reviewed and a possible reaction mechanism for γ-uranium surface oxidation and dissolution are discussed. Results for surface structure and chemical adsorption based on investigation using the plane-wave pseudopotential …
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PU elastomers and grafted GO/PU nanocomposite with self-healing and self-adapting capabilities for next-generation electrical insulation
… is clarified by investigating the morphology, chemical, and electronic structure of PUs with respect to their macroscopic insulating properties. Self-healing capability of electrical damage in PUs with high dielectric strength was achieved using reversible hydrogen bonding network and shape …
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Modeling and simulation of the dissolution of a physical system with application to head-end operations in aqueous reprocessing
An electrochemically-based model of crystal dissolution is eveloped and implemented in a C++- and MPI-based parallel program in which (electro-)chemical reactions are formulated as Monte Carlo rules. The electrochemical model used assumes bonding in the solid to be a function of first nearest …