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Simulation statistique de la nucléation homogène liquide-cristal de petites molécules

Abstract : Controlling the crystallization and polymorphism of drugs is of great interest for the pharmaceutical industry. The microscopic mechanisms governing nucleation which are difficult to investigate experimentally, are far from being well undestood. Recently, new molecular simulation techniques, based on a biased sampling of configurational space, have emerged. These techniques have successfully been used to investigate homogeneous nucleation in atomic liquids. In this thesis, we used these methods in order to simulate the nucleation of molecular nitrogen and carbon dioxide. We have shown that i) following Ostwald's step rule, the first crystalline nuclei formed in liquid nitrogen possess a metastable face centred cubic structure which later evolve to the stable hexagonal compact phase; ii) in the case of carbon dioxide, nucleation proceeds directly to the stable orientationally ordered face centred cubic phase.
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  • HAL Id : tel-01746776, version 1



Jean-Marc Leyssale. Simulation statistique de la nucléation homogène liquide-cristal de petites molécules. Autre. Université Henri Poincaré - Nancy 1, 2004. Français. ⟨NNT : 2004NAN10153⟩. ⟨tel-01746776⟩



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