--> Combination of Simplified Local Density Theory and Molecular Dynamic Simulation to Study the Local Density Distribution of Hydrocarbon Gas in Shale Gas Reservoir

2019 AAPG Eastern Section Meeting:
Energy from the Heartland

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Combination of Simplified Local Density Theory and Molecular Dynamic Simulation to Study the Local Density Distribution of Hydrocarbon Gas in Shale Gas Reservoir


The density distribution of hydrocarbon molecules in Nano-pore media affects the storage of gas, particular for shale reservoir which contains rich organic matters. The density distribution can reveal the adsorption effect which is related to the gas storage mechanism. In literature, researchers proposed using local density theory such as Lennard Jones Potential in lieu of molecular dynamics (MD) simulation and laboratory measurement because of its high computation performance. Core sample study shows that many pores in organic matter have cylindrical shape, but the curvature effect on gas storage has not been studied. Therefore, the thorough validation of this approximation needs to be done for different pore geometries, particularly for a multiple components system. In this study, we propose to study the shale gas storage under the reservoir conditions by a thorough comparison between the Lennard Jones Potential with Peng-Robinson EoS (LJ-PREOS) and equilibrium molecular dynamics simulation for cylindrical pores. We first compare the LJ-PREOS for a single component, and then extend the study to a binary system. The purpose of this comparison to quantify the boundaries under which the LJ-PREOS can be used as a proxy to study the gas storage and adsorption effect in shale formation. In this study, we used methane to represent the single component system, and methane/butane for binary system. In the MD models, carbon atom tubes of nano-sizes were used simulated the wall of cylindrical pores and the number of molecules is calculated from Peng-Robinson equation of state (PR-EOS). The MD simulation kept running until it is in the equilibrium in an isothermal condition. The initial pressure was from 500psi to 2000psi. After Comparing the results from equilibrium MD simulation with new SLD-PR model, for the single component system, the density on the both sides (close to the pore wall) is much higher than the density on the center, which means the cylindrical wall has a significant adsorption effect on methane molecule. For the binary component system, the mixture density distribution is similar to the single component system, which is higher density closer to the wall and lower density on the center. Furthermore, from the MD simulation results, for the density distribution of each single component in binary system, it is clearly show that both components are still under adsorption effect from the wall, but the butane molecule largely concentrate close to the edge of pore, which means the cylindrical wall has larger impact on butane molecule than methane molecule. With the validated model, we developed a framework to estimate the gas storage capacity of the organic matters in shale formation with different pore size distributions (PSD). Neglecting PSD may lead to 30% under estimation of gas storage in shale gas formation. To our knowledge, this is first validation of cylindrical pore adsorption for a multiple components system using MD modeling even though many researchers have used this hypothesis in their studies. We also proposed a new framework of estimating gas storage capacity in shale formation without distinguishing the adsorption and free gases in the organic pores with the effect of pore size distribution.