富勒烯柱撑石墨烯纳米复合材料中甲烷吸附的巨正则蒙特卡罗模拟。

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

机构信息

Hitit University, Faculty of Engineering, Department of Mechanical Engineering, Cevre Yolu Avenue, 19030, Corum, Turkey.

Hitit University, Faculty of Engineering, Department of Polymer Materials Engineering, Cevre Yolu Avenue, 19030, Corum, Turkey.

出版信息

J Mol Graph Model. 2021 Jul;106:107909. doi: 10.1016/j.jmgm.2021.107909. Epub 2021 Apr 1.

DOI:10.1016/j.jmgm.2021.107909

PMID:33848950

Abstract

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.

摘要

本研究的目的是探讨具有可调微介孔形态和高表面积/重量比的富勒烯柱撑石墨烯纳米复合材料（FPGNs）的甲烷吸附性能。不同类型的富勒烯被视为柱单元，以调节 FPGNs 的孔隙率。使用巨正则蒙特卡罗（GCMC）模拟研究了 FPGNs 的重量、体积和可输送甲烷储存容量。还采用锂掺杂策略进一步提高 FPGNs 的甲烷吸附性能。GCMC 模拟表明，通过适当选择设计参数，FPGNs 具有在甲烷储存应用方面的广阔前景。特别是，模拟结果表明，在 298 K 和 40 巴的条件下，FPGNs 的重量绝对甲烷吸收量可达 12.5 mmol/g，在相同条件下，适当的掺杂比可将此值提高到 19.7 mmol/g。