Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous mixtures and between these and the graphene lay...

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Bibliographic Details
Main Authors: Jelle Vekeman, Noelia Faginas-Lago, Andrea Lombardi, Alfredo Sánchez de Merás, Inmaculada García Cuesta, Marzio Rosi
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-06-01
Series:Frontiers in Chemistry
Subjects:
adsorption
molecular dynamics
ab-initio potential
flexible graphene
ab initio calculations
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00386/full

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