Molecular Dynamics Simulation on Modeling Shale Gas Transport and Storage Mechanisms in Complex Nano-Pore Structure in Organic Matters

2015 ◽  
Author(s):  
Shuai He ◽  
Honglin Liu ◽  
Guan Qin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pore Structure ◽  
Shale Gas ◽  
Gas Transport ◽  
Dynamics Simulation ◽  
Organic Matters ◽  
And Storage ◽  
Shale Gas Transport

Molecular dynamics simulation of shale gas confined inside slit-like calcite [104] nanopore

2018 ◽  
Vol 45 (2) ◽  
pp. 104-110 ◽  
Author(s):  
Julie Brasili ◽  
Korrin Fox ◽  
David Badamo ◽  
Gabriel Berghe ◽  
Rajendra Khanal ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Shale Gas ◽  
Dynamics Simulation

Molecular Dynamics Simulation of Gas Transport in Polyisoprene Matrix

2013 ◽  
Vol 844 ◽  
pp. 209-213
Author(s):  
Natthida Rakkapao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Model ◽  
Material Properties ◽  
Diffusion Coefficients ◽  
Potential Application ◽  
Md Simulation ◽  
Gas Transport ◽  
Dynamics Simulation ◽  
Membrane Properties

Molecular Dynamics (MD) simulation was employed to study the diffusivity of biogas in a PI matrix with the aim to verify simulations as a useful tool to predict PI membrane properties for biogas treatment. The simulation model of PI numerical was reliable and accurate in predicting both the material properties and the diffusivity of gases in PI matrix. The diffusion coefficients (D) of the major components in biogas, namely CH4, CO2, H2O, O2, and N2, were computed by simulating trajectories of each gas in PI matrix at 300 K. The simulations gave DCO2 that was 6 times larger than DCH4, and this agrees well with permeabilities reported in the literature. This suggests that PI membranes could be used to treat biogas by separating CO2 and CH4. However, the diffusivities of N2, H2O, and CH4 are closely similar, so PI membranes are not capable of separating these. The potential application of PI membrane to CO2/CH4 separation seems worth further exploration.

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