Molecular structure and free volume analysis in polymer nanocomposites containing carbon nanotubes

• Main Author: Μερμίγκης, Παναγιώτης
• Other Authors: Mermigkis Panagiotis
• Language: English
• Published: 2022
• Subjects: Polymer membranes; Carbon nanotubes; Molecular dynamics simulations; Geometric analysis; Free volume; Aerosol nanoparticles; Monte Carlo integrations; Πολυμερικές μεμβράνες; Νανοσωλήνες άνθρακα; Ατομιστικές προσομοιώσεις μοριακής δυναμικής; Γεωμετρική ανάλυση; Ελέυθερος όγκος; Νανοσωματίδια αερολύματος; Ολοκληρώσεις Monte Carlo

The objective of the present doctoral dissertation is the development and application of advanced computational tools for the prediction of the structural properties of Carbon Nanotube-based polymer membranes, as well as the transport properties of water molecules diffusing within these nanocomposit...