ΘΕΜΑ: Παρουσίαση Μεταπτυχιακής Εργασίας Πάουερ Αλβέρτου-Ιωάννη ΑΠΟΣΤΟΛΕΑΣ: Charalampos Stratigis [mailto:stratigis@xxxxxxxxxxxxxxxx] ΠΑΝΕΠΙΣΤΗΜΙΟ ΚΡΗΤΗΣ ΠΑΡΟΥΣΙΑΣΗ ΜΕΤΑΠΤΥΧΙΑΚΟΥ ΔΙΠΛΩΜΑΤΟΣ ΕΙΔΙΚΕΥΣΗΣ Τίτλος « Προσομοιώσεις Μοριακής Δυναμικής Νανοσύνθετων Πολυμερικών Υλικών» Πάουερ Αλβέρτος-Ιωάννης Μεταπτυχιακός Φοιτητής Τμήματος Επιστήμης και Τεχνολογίας Υλικών, Πανεπιστημίου Κρήτης Επιβλέπων Καθηγητής κ. Ι. Ρεμεδιάκης Παρασκευή, 19/06/2015, 13:30 π.μ., Πανεπιστήμιο Κρήτης Abstract The study of Polymeric Complex Materials is an intense research area due to the broad spectrum of systems, applications, length and time scales. For example, concerning hybrid Polymer/Solid systems, nanoparticles are used to modify/enhance the thermodynamics, the mechanical properties and the dynamical/rheological behavior of the entire system. The aim of this work is to study the effect of gold, nanoparticles (NP) on polymer properties through detailed atomistic Molecular Dynamics, MD, simulations. In more detail, the structural, conformational and dynamical properties of polyethylene, PE, chains around an Au NP and a functionalized (Core/Shell) Au NP are investigated and compared to the behavior of bulk PE. Data concerning polymer density profiles, bond order parameter, segmental and terminal dynamics are reported. All polymer chain properties are examined as a function of distance from the Au NP. We find that the effect of the interface on density profile and conformational properties is from around 1.0 to 2.5 nm, whereas on local and global dynamics of polymer chains vary from around 2.0 to 4.0 nm.
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