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Explicit Collision Simulation of Chemical Reactions in a Graph Based Artificial ChemistryBenkö, Gil, Flamm, Christoph, Stadler, Peter F. 06 November 2018 (has links)
A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended Hückel Theory method. Here we describe an extension of the model that models chemical reactions as the result of “collisions”. In order to avoid a possible bias arising from prescribed generic reaction mechanisms, the reactions are simulated in a way that treats the formation and breakage of individual chemical bonds as elementary operations.
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Contribution théorique à l'étude de la réactivité élémentaire gaz/surface d'intérêt en rentrée atmosphérique / Theoretical contribution to the study of gas/surface elementary reactivity of interest in atmospheric re-entryMartin, Ludovic 10 July 2009 (has links)
Lors d’une rentrée atmosphérique, les boucliers thermiques des véhicules spatiaux subissent un échauffement considérable dont une fraction significative (~30%) est attribuée aux réactions chimiques à leur surface. Cette thèse contribue à la compréhension de cette réactivité hétérogène, la catalycité, au moyen des outils de la chimie théorique. Une méthode de construction de surface d’énergie potentielle globale est développée et appliquée à l’étude de la dynamique de processus élémentaires (adsorption moléculaire dissociative, absorption atomique, recombinaison Eley-Rideal …) pour les systèmes chimiques N,N2/W(100,110) et O,O2/Cu(100). Ces approches sont ensuite couplées à un modèle cinétique permettant de quantifier la catalycité. / During an atmospheric re-entry, the thermal shields of spacecrafts undergo an important heating, a significant fraction (~30%) of which is due to the chemical reactions at their surface. This thesis is a contribution to the understanding of this heterogeneous reactivity, catalycity, with the tools of theoretical chemistry. A method to build a global potential energy surface is developed and applied to the study of elementary processes dynamics (dissociative molecular adsorption, atomic absorption, Eley-Rideal recombination …) for the N,N2/W(100,110) and O,O2/Cu(100) chemical systems. These approaches are then coupled with a kinetic model quantifying catalycity.
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Catalytic Decomposition of Nitric Oxide and Carbon Monoxide Gases Using Nanofiber Based Filter Media of Varying DiametersPetty, Renee Lynn 19 August 2010 (has links)
No description available.
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