Molecular simulation of CH4/CO2/H2O competitive adsorption on low rank coal vitrinite

2017 ◽  
Vol 19 (27) ◽  
pp. 17773-17788 ◽  
Author(s):  
Song Yu ◽  
Jiang Bo ◽  
Li Wu
Keyword(s):  
Monte Carlo ◽  
Density Function ◽  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Function Theory ◽  
Density Function Theory ◽  
Low Rank ◽  
Grand Canonical Monte Carlo ◽  
Low Rank Coal ◽  
Grand Canonical

The competitive adsorptions of CH4/CO2/H2O on coal vitrinite (DV-8, C214H180O24N2) were computed based on density function theory (DFT) and grand canonical Monte Carlo (GCMC).

scholarly journals Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Jing Zhang ◽  
Jiren Wang ◽  
Chunhua Zhang ◽  
Zongxiang Li ◽  
Jinchao Zhu ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Air Leakage ◽  
Adsorption Characteristics ◽  
Adsorption Sites ◽  
Simulation Based ◽  
Lignite Coal ◽  
Model C ◽  
Grand Canonical

AbstractTo study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized under temperatures of 288.15–318.15 K for molecular simulation. Based on molecular dynamics, the Grand Canonical Monte Carlo method was used to simulate the adsorption characteristics and the Langmuir equation was used to fit the adsorption isotherms of gases. The results show that for single-components, the order of adsorption capacity is CO2 > CO > O2 > N2. For binary-components, the competitive adsorption capacities of CO2 and CO are approximate. In the low-pressure zone, the competitive adsorption capacity of CO2 is stronger than that of CO, and the CO is stronger than N2 or O2. From the simulation, it can be seen that CO2, N2 or O2 will occupy adsorption sites, causing CO desorption. Therefore, to prevent the desorption of the original CO in the goaf, it is not suitable to use CO2 or N2 injection for fire prevention, and the air leakage at the working faces need to be controlled.

Sign in / Sign up

Export Citation Format

Share Document