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Identifier

000397386

Title

Μοριακές προσομοιώσεις νανοσύνθετων υλικών πολυαιθυλενοξειδίου(PEO)-νανοπυριτίας(Silica NP)

Alternative Title

Molecular simulation of nanocomposite material type poly(ethyline-oxide) with Silica nanoparticle

Author

Πετράκης, Βύρων Σωτήριος Χ.

Thesis advisor

Αναστασιάδης, Σπύρος

Reviewer

Χαρμανδάρης, Ευάγγελος
Φαράντος, Σταύρος

Abstract

The study of nanocomposite materials has great interest since the properties of these materials are applied in many technological applications. Of particular interest is the study of the interface between the components of the nanocomposite material. The objective of this work is to study the effect of nanoparticle silica on properties of polyethylene oxide PEO using the technique of molecular dynamics (MD). We performed atomistic simulations (MD) from which we can extract information at the molecular level. Additionally, we studied thermodynamic, structural and dynamic properties, and then compared them with those of bulk PEO. We examined the temperature dependence of these properties and their dependence on the concentration. Various properties were studied as a function of distance from the center of mass of the nanoparticle. Also studied data such as the density profile, the bond class factor as dynamic properties on the partial (segmental) and terminal (terminal) level of the chain. For structural properties we observed that the chains after approximately 1-2 nm from the surface of the nanoparticle follow the behavior of bulk PEO. Similarly, the same is reached for the dynamic properties after about 2-3 nm

Language

Greek

Subject

Molecular dynamics (MD)

Polyethylene oxide (PEO)

Polymer

Μοριακή δυναμική (MD)

Νανοσωματίδια σίλικας

Νανοσύνθετα υλικά

Πολυαιθυλενοξειδίο

Πολυμερή

Issue date