Universität Stuttgart

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Subject: search.filters.subject.540Institute: search.filters.UBSInstitut.Institut für ComputerphysikStart date: 2020End date: 2020

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    The presence of a wall enhances the probability for ring‐closing metathesis : insights from classical polymer theory and atomistic simulations
    (2020) Tischler, Ingo; Schlaich, Alexander; Holm, Christian
    The probability distribution of chain ends meeting when one end of the polymer is fixed to a certain distance to a reflecting wall is investigated. For an ideal polymer chain the probability distribution can be evaluated analytically via classic polymer theory. These analytical predictions are compared to atomistic MD simulations of one tethered alkane chain close to the wall. The results demonstrate that a confining wall can lead to a significant increase in the return probability for the chain ends, and thus, can increase the occurrence of ring‐closing reactions. It is further demonstrated that the excess return probability shows a maximum at a certain distance, thereby yielding an optimal catalyst position in the ring‐closing reaction.
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    ItemOpen Access
    Confined Ru‐catalysts in a two‐phase heptane/ionic liquid solution : modeling aspects
    (2020) Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria
    A modeling approach for atomic‐resolution studies of sup‐ ported ionic liquid phase (SILP) catalytic systems in silica mesoporous confinement with surface hydroxyl and functional groups is proposed. First, a force field for the Ru‐based catalyst is developed. Second, its solvation behavior within a bulk two‐phase system of heptane and an IL is studied. Third, static and dynamic properties of the confined system are investigated. Using classical molecular dynamics simulations, experimentally inaccessible properties can thus be studied that are important for an optimization of a SILP system for performing a ring‐closing metathesis reaction.