Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 4 of 4 for “"Reactive dynamics"”.
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Translational Non-Equilibrium Effects in Reactive Dynamics of Detonations
… the role of translational non-equilibrium in reactive dynamics in the thermal explosion problem is investigated using molecular dynamics (MD) simulations and continuum models. Ignition delays are calculated and compared with rates from kinetic theory. MD results show agreement with the …
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AI-Driven Discovery and Multiscale Computational Frameworks for Carbon-Based Materials
… intelligence, multiscale simulations, and reactive dynamics to accelerate research central to carbon-to-X technologies. Chapter 2 establishes a one-directional workflow in which a generative AI model autonomously proposes novel metal–organic frameworks (MOFs) for carbon capture, followed by …
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Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces
Comprehension of reactive chemical dynamics in the gas phase and at the gas/organic-surface interface and non-reactive dynamics at the interface between hydrophobic surfaces and water requires an understanding of the fundamental atomic and molecular interactions that undergird these important …
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Theory and modeling of laser-driven flyer plate experiments to study explosives under a microscope
… requires precise characterization of thermodynamics and chemical kinetics to capture the reactive behavior. Although high explosives have been studied for many decades, there is currently no reactive continuum scale model for characterizing reactive materials in the micrometer length scale …