Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites
| Autor: | Celal Utku Deniz, Humeyra Mert, Cengiz Baykasoglu |
|---|---|
| Přispěvatelé: | [Belirlenecek] |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Fullerene GCMC 02 engineering and technology 010402 general chemistry 01 natural sciences Methane Nanocomposites chemistry.chemical_compound Adsorption Materials Chemistry Doping Physical and Theoretical Chemistry Porosity Spectroscopy Grand canonical monte carlo 021001 nanoscience & nanotechnology Computer Graphics and Computer-Aided Design 0104 chemical sciences Porous carbon Graphene nanocomposites Chemical engineering chemistry Gravimetric analysis Graphite Fullerenes 0210 nano-technology Monte Carlo Method |
| Popis: | The objective of this study is to investigate the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) with adjustable micro and meso porous morphology and high surface/weight ratios. Different types of fullerenes are considered as pillar units to adjust the porosity of FPGNs. The gravimetric, volumetric and deliverable methane storage capacities of FPGNs are examined using grand canonical Monte Carlo (GCMC) simulations. The lithium doping strategy is also employed to further improve the methane adsorption performance of FPGNs. GCMC simulations revealed that FPGNs have promising potential for methane storage applications with the appropriate selection of design parameters. In particular, the simulation results demonstrated that the gravimetric absolute methane uptake of FPGNs could reach 12.5 mmol/g at 298 K and 40 bars and, this value could be increased up to 19.7 mmol/g with appropriate doping ratio under the same conditions. (c) 2021 Elsevier Inc. All rights reserved. WOS:000661886000011 2-s2.0-85104060705 PubMed: 33848950 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|