Biomaterial Database

Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites. 2021

Cengiz Baykasoglu, and Humeyra Mert, and Celal Utku Deniz

Hitit University, Faculty of Engineering, Department of Mechanical Engineering, Cevre Yolu Avenue, 19030, Corum, Turkey. Electronic address: cengizbaykasoglu@hitit.edu.tr.

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.

UI	MeSH Term	Description	Entries
D008697	Methane	The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed)
D009010	Monte Carlo Method	In statistics, a technique for numerically approximating the solution of a mathematical problem by studying the distribution of some random variable, often generated by a computer. The name alludes to the randomness characteristic of the games of chance played at the gambling casinos in Monte Carlo. (From Random House Unabridged Dictionary, 2d ed, 1993)	Method, Monte Carlo
D006108	Graphite	An allotropic form of carbon that is used in pencils, as a lubricant, and in matches and explosives. It is obtained by mining and its dust can cause lung irritation.	Graphene
D000327	Adsorption	The adhesion of gases, liquids, or dissolved solids onto a surface. It includes adsorptive phenomena of bacteria and viruses onto surfaces as well. ABSORPTION into the substance may follow but not necessarily.	Adsorptions
D053761	Nanocomposites	Nanometer-scale composite structures composed of organic molecules intimately incorporated with inorganic molecules. (Glossary of Biotechnology and Nanobiotechology Terms, 4th ed)	Nanocomposite
D037741	Fullerenes	A polyhedral CARBON structure composed of around 60-80 carbon atoms in pentagon and hexagon configuration. They are named after Buckminster Fuller because of structural resemblance to geodesic domes. Fullerenes can be made in high temperature such as arc discharge in an inert atmosphere.	Buckyballs,Buckminsterfullerenes,Buckminsterfullerene,Buckyball,Fullerene