Date of Award


Document Type


Degree Name

Master of Science (MS)


Petroleum Engineering

First Advisor

Hui Pu


Kerogen, which plays a very important part in reservoir characterization for ultra-tight formations, is also involved in the storage and production of hydrocarbons in shale. In this work, we study the kerogen structure and its interaction with insitu hydrocarbons to fully understand the fluid flow and adsorption mechanisms in the shale. Also the advancement in pore network modelling has greatly helped the understanding of mesoscale fluid flow. In this work, transport of methane in a type II marine environment kerogen model is studied using molecular dynamics simulations. Non Equilibrium Molecular Dynamics Simulations (NEMDS) using GROMACS code and Grand Canonical Monte Carlo (GCMC) using the RASPA code have been applied to simulate the adsorption and transport of ethane, carbon dioxide and methane in nanoscale environment. In this work, we used the kerogen and silica pore models to represent an organic and inorganic nanopore channels, respectively. The initial configuration models are then energy minimized, and both constant-temperature constant-volume (NVT) simulations and then constant-temperature constant-pressure (NPT) simulations are performed to obtain the final structure.

For our pore network model, we used the Delaunay triangulation method to build a network model and then employed capillary pressure simulations. The simulation results from molecular simulations transport diffusivities show that as pressure increases the transport diffusion coefficients increase. Methane has a higher diffusivity in kerogen than ethane at the same temperature and pressure conditions.

For adsorption, results show that CO2 has the largest adsorption capacity for both organic and inorganic pores, hence, a good candidate for enhanced gas recovery and carbon sequestration in depleted shale gas reservoirs. The amount of adsorption is more in organic pores for all studied gases, which implies that shale reservoirs with higher total organic carbon (TOC) will turn to trap more gases restricting flow and production.

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