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Simulation moléculaire de l'association dans des édifices supramoléculaires en milieu homogène et hétérogène

Abstract : Surface functionalization allows molecular receptors to be immobilized on surfaces and to form inclusion complexes by supramolecular chemistry, which is needed for various applications. The purpose of the present work was the study of association process between a guest molecule, a azobenzene derivative, and different host molecules when these hosts are grafted onto a gold surface. These studies were performed using numerical simulation and more precisely molecular dynamics. In homogeneous medium, these simulations allowed a structural characterization at the microscopic level of these systems. By coupling the simulations to PMF calculations, the thermodynamic properties of homogeneous phase association were calculated and compared to the experimental one. The immobilization of the host on a surface brings a modification of the host structure. This modification was studied according to the length of the grafting chains and also the number of anchoring points. For the association in heterogeneous phase, the thermodynamic properties were also obtained using PMF.They were interpreted using a structural and energetic characterization of the processes involved. The comparison of structural and thermodynamic results obtained in a homogeneous and heterogeneous phase revealed a significant impact of grafting on the association processes.
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Submitted on : Monday, February 17, 2020 - 3:13:11 PM
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  • HAL Id : tel-02481536, version 1

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Ludovic Garnier. Simulation moléculaire de l'association dans des édifices supramoléculaires en milieu homogène et hétérogène. Autre. Université Clermont Auvergne, 2019. Français. ⟨NNT : 2019CLFAC041⟩. ⟨tel-02481536⟩

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