泰岡研究室セミナー| 講師 | Mr. Michael Langeloth (Technische Universitaet Darmstadt, Theoretical Chemistry Department) | | 題目 | Coarse-Grained Molecular Dynamics Simulation of Epoxy Curing | | 日時 | 2014年9月10日(水) 15:00〜17:00 | | 場所 | 矢上キャンパス内 教室未定 | | 概要 | The strong adhesive properties of epoxy originate from the formation of a highly cross-linked network. The cross-linking reaction starts immediately when the two substances, a polyepoxide (DGEBA) and a multifunctional amine (DETA), come in contact with each other. We derived a coarse-grained force-field of a mixture of these two components using iterative Boltzmann inversion. The potentials are iteratively refined until the static properties agree with the ones obtained from atomistic simulations. The curing reaction of the equilibrated melt is then carried out by our reactive molecular dynamics (RMD) algorithm, which uses a simple distance criterion for the formation of cross-links. The density of the melt increases with conversion and is in agreement with experimental data. Furthermore, we study the influence of a generic wall on the curing reaction and compare the network composition of the interphase with the bulk. |
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