Carbon Nanostructures: From Quantum Calculations to Molecular Dynamics Simulations
A special issue of C (ISSN 2311-5629).
Deadline for manuscript submissions: closed (30 April 2020) | Viewed by 4550
Special Issue Editor
Interests: quantum calculation for the astrochemistry reactions like neutral–neutral or ion–neutral reactions in the gas phase, involving interstellar molecules; design of chemical technologies; realization of new molecular applications—molecular dynamics simulations; development of theoretical–computational methodologies
Special Issue Information
Dear Colleagues,
A range of porous materials, such as nanoporous carbons, zeolites, and zeolitic imidazolate frameworks (ZIFs), metal–organic frameworks (MOFs), porous polymer networks (PPNs) or also known as covalent organic frameworks/polymers (COFs/COPs), and a slurry made of solid adsorbents in a liquid absorbent have been exploited and reported for gases capture in the past few years. An alternative to porous adsorbing materials is a nanoporous membrane that uses a combination of surface adsorption and its intrinsic pores, acting as molecular sieving to separate gaseous mixtures. Graphynes are porous derivatives of graphene that can be considered as ideal 2D nanofilters. However, due to the vast number of theoretically applicable materials, in practice, it is very difficult or even an impossible task to experimentally synthesize, characterize, and evaluate their performance for all possible materials. Up to this state, computer modelling (ab initio and classical) and simulations play an important role in the material design and development, prior to the experimental stage. In the last years, various force fields have specifically been developed for evaluating gaseous adsorption in porous carbons, graphene and its derivatives, MOFs, zeolites, and other polymeric materials to quantitatively describe molecular interactions, providing realistic predictions of relevant adsorption dynamics and transport properties of gases under consideration.
Dr. Noelia Faginas Lago
Guest Editor
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Keywords
- carbon nanostructures
- semi-empirical potentials
- quantum/ab initio calculations
- molecular dynamics simulations
- gas adsorption
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