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Identifier 000396942
Title Molecular dynamics simulations of polymeric nanocomposite materials
Alternative Title Προσομοιώσεις μοριακής δυναμικής νανοσυνθετών πολυμερικών υλικών
Author Πάουερ, Αλβέρτος Ιωάννης
Thesis advisor Ρεμεδιάκης, Ιωάννης
Reviewer Χαρμανδάρης, Ευάγγελος
Αναστασιάδης, Σπυρίδων
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.
Language English
Subject Complex
Molecular dynamics simulations
Μοριακής δυναμικής
Issue date 2015-07-17
Collection   Faculty/Department--Faculty of Sciences and Engineering--Department of Materials Science and Technology--Post-graduate theses
  Type of Work--Post-graduate theses
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