Abstract

A combination of ab-initio, Monte Carlo and Molecular Dynamics techniques is used for designing novel nanoporous materials for various applications.

Hydrogen, methane and CO2 storage, natural gas processing, drug delivery and flexible electronics are some of the tasks that will be addressed and their connection to nanoporous materials will be analyzed.

Different type of strategically designed novel nanoporous materials like: Nanotube and Molecular Pillared Graphene [1], Porous Nanotube Networks [2], Super Diamond, Metal and Covalent Organic Frameworks [3-4], will be presented and their structural and electronic properties will be discussed. In addition, the root for the improvement of materials’ properties with molecular engineering will be also demonstrated [5].

Finally, a new computational methodology for large-scale screening of materials with the use of Machine Learning algorithms (ML) will be introduced [6].