Μοντελοποίηση νανοπορωδών και νανοδομημένων υλικών με βάση τον άνθρακα

Carbon based nanomaterials has attracted the attention of research community owing to their exceptional physicochemical characteristics, such as durability, insertion of chemical functionalities and tailor-made electronic, optical and adsorption properties. Among other applications, carbon-based nanomaterials have been suggested as suitable media for gas storage and separation applications. The design of carbon-based porous nanostructures starting from various carbon allotropes, such as nanotubes or graphene derivatives, has led in the development of molecular models with customized porosity with significant ability to selectively capture significant environmental pollutants to mitigate their emissions in the atmosphere. In this field, the formation of composites materials by confining ionic liquids in the empty pores of porous carbon significantly improve the selective capture of carbon dioxide. The present research activity also includes the design of pillared graphene-based nanomaterials with controllable electronic, mechanical and adsorption properties. The modification of these properties can be achieved by adjusting a variety of structural parameters, such as the chemical composition of the molecules acting as pillars between adjacent sheets, the pillar density per square area of the sheets and the extra functionalities that can be introduced on the graphene derivatives.

Key Publications

The Impact of Ionic Liquid Loading in Three-Dimensional Carbon Nanotube Networks on the Separation of CO₂/CH₄ Fluid Mixtures: Insights from Molecular Simulations

J. Phys. Chem. C 2021, 125, 13508-13522

Porous carbon nanotube networks and pillared graphene materials exhibiting high SF₆ adsorption uptake and separation selectivity of SF₆/N₂ fluid mixtures: A comparative molecular simulation study

Micro. Meso. Mat. 2020, 307, 110464

Confinement Effects on the Properties of Polar Hydrogen-Bonded Fluids: A Showcase on Methanol Adsorbed in Three-Dimensional Pillared Graphene and Carbon Nanotube Networks

J. Phys. Chem. C 2020, 124, 22959-22971

Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap

Sci. Rep. 2019, 9, 13676