Προσομοιώσεις μοριακής δυναμικής νανο-ενισχυμένων ακρυλικών πολυμερικών υλικών

Πάνου, Ματρώνα; Panou, Matrona

dc.contributor.author	Πάνου, Ματρώνα	el
dc.contributor.author	Panou, Matrona	en
dc.date.accessioned	2019-05-24T07:12:55Z
dc.date.available	2019-05-24T07:12:55Z
dc.date.issued	2019-05-24
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/48808
dc.identifier.uri	http://dx.doi.org/10.26240/heal.ntua.16378
dc.rights	Default License
dc.subject	Μοριακή δυναμική	el
dc.subject	Molecular simulations	en
dc.subject	Νανοϋλικά	el
dc.subject	Νανοσωλήνες άνθρακα	el
dc.subject	Προσομοιώσεις	el
dc.subject	Molecular dynamics	en
dc.subject	Πολυμεθακρυλικός μεθυλεστέρας	el
dc.subject	Plexiglass	en
dc.subject	Material science	en
dc.subject	Carbon nanotubes	en
dc.title	Προσομοιώσεις μοριακής δυναμικής νανο-ενισχυμένων ακρυλικών πολυμερικών υλικών	el
heal.type	bachelorThesis
heal.classification	Επιστήμη υλικών	el
heal.language	el
heal.access	free
heal.recordProvider	ntua	el
heal.abstract	Nanocomposite systems which contain carbon nanotubes embedded into polymer matrices constitute a very prominent category of materials for multiple novel applications. Due to their remarkable properties, carbon nanotubes are an ideal reinforcement material for polymer matrices leading to advanced nanocomposites with high mechanical, electrical and thermal properties. The aim of this diploma thesis is to predict the structural and dynamical properties of a new nanocomposite material, which is simulated using the atomic method of Molecular Dynamics. The theoretical part of this work is developed in two chapters. In Chapter 1 Carbon Nanotubes, polymer matrices and composite materials systems are analyzed, while in Chapter 2 the main principles of Molecular Dynamics are presented. In the computational part, a bulk polymer system is examined first, and its properties are compared with the those of the nanocomposite system. The system and its properties are studied at ten different temperatures to draw conclusions about the effect of temperature. A complex system consisting of a larger number of chains but with the same degree of polymerization was then examined. In previous work, Christos Bardas investigated a system with smaller polymer chains. For the new system, some structural and dynamical properties have been calculated again. The properties of the nanocomposite system were calculated only at the temperature of 684K. Carbon nanotubes are stationary within the polymeric matrix either pure or substituted form, the latter being created by surface chemical functionalization with polar carboxylic and hydroxyl groups at different atomic percentages.	en
heal.advisorName	Θεοδώρου, Θεόδωρος	el
heal.academicPublisher	Εθνικό Μετσόβιο Πολυτεχνείο. Σχολή Χημικών Μηχανικών. Τομέας Επιστήμης και Τεχνικής των Υλικών (ΙΙΙ)	el
heal.numberOfPages	87 σ.
heal.fullTextAvailability	true