NDLI: Adsorption properties of CH<sub>4</sub> and CO<sub>2</sub> in quartz nanopores studied by molecular simulation

Content Provider	Royal Society of Chemistry (RSC)
Author	Qi, Xiaoqing Li, Ying Sun, Haoyang Zhao, Hui Zhang, Dianrui Sun, Wenchao Sun, Yange
Copyright Year	2016
Abstract	In this work, grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation methods were used to study the adsorption properties of CH4 and CO2 as single components and binary mixtures in modeled quartz nanopores (d ∼ 2 nm), of which the surface was hydroxylated to different degrees. The variation of the adsorption and molecular diffusion characteristics of CH4 and CO2 as a function of temperature and pressure were determined, and the competitive adsorption of CH4 and CO2 was investigated. As single components, both the adsorption of CH4 and CO2 in the nanopore is described well by the Langmuir model, and the diffusion capacities of the gas molecules in a non-supercritical state are much larger than that in a supercritical state. It was found that there is a tight adsorption layer of CH4 with a thickness of 3–5 Å in the nanopore, while CO2 molecules adsorb tightly as a whole phase, especially in the supercritical fluid state. In the binary mixed system, CO2 preferentially adsorbs to the nanopore surface compared to CH4 due to the strong interactions between the CO2 molecule and the hydrophilic groups on the pore surface. An obvious competitive adsorption of CO2 and CH4 occurs at certain temperature ranges (313–353 K) with increasing pressure. And the degree of surface hydroxylation has significant contributions to the adsorption selectivity of CO2 over CH4. This work provides microscopic information about adsorption properties of CH4 and CO2 in nanopores at the molecular level for the purpose of guidance towards the application of shale gas extraction by flowing CO2.
Starting Page	32770
Ending Page	32778
Page Count	9
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	6
Issue Number	39
Journal	RSC Advances
DOI	10.1039/c6ra05083b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Monte Carlo method Hydroxylation Shale Molecular dynamics Supercritical fluid Quartz Monte Carlo Simulation Adsorption Langmuir Nanopore Hydrophile Diffusion Langmuir adsorption model
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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