Molecular Simulation Study on Methane Adsorption in Amorphous Shale Structure

Abstract

Gas adsorption in the porous shale matrix is critical for gas-in-place (GIP) evaluation and exploration. Adsorption investigations benefit significantly from the use of molecular simulation. However, modelling adsorption in a realistic shale topology remains a constraint, and there is a need to study the adsorption behaviour using molecular models containing both organic and inorganic nanopores. Most simulations use a single component, either kerogen (organic composition) and quartz or clay (inorganic composition), to represent the shale surface. In this work, the molecular dynamic (MD) and grand conical Monte Carlo (GCMC) simulations were utilised to provide insight into methane adsorption behaviour. Amorphous shale structures composed of kerogen and quartz were constructed. The kerogen content was varied to replicate the shale with 2 wt.% and 5 wt.% Total Organic Carbon (TOC) content with 5 nm pore size. The simulated densities of the shale structures showed consistent values with actual shale from the Montney, Antrim, and Eagle Ford formations, with 2.52 g/cm3 and 2.44 g/cm3, respectively. The Average Error Analysis (ARE) was used to assess the applicability of the proposed amorphous shale model to replicate the laboratory adsorption isotherm measurements of actual shale. The ARE function showed that the amorphous shale shows good agreement with experimental measurements of all Barnett shale samples with an average of 5.0% error and slightly higher for the Haynesville samples with 8.0% error. The differences between the experimental adsorption measurement and simulation resulted from the amorphous packing, and actual shales have more minerals than the simulated model.

Molecular Dynamics Perspective of Illite Wettability in Induced Acidic Conditions during Supercritical and Subcritical Carbon Dioxide Sequestration in Deep Saline Aquifers

“…Comparable shale simulation models have been noticed in other studies . Mohd Aji et al, 2023, for instance, constructed a shale by mixing quartz mineral and kerogen for studying gas adsorption. Adewumi Babatunde et al, 2021 examined the adsorption of gases by employing a shale that consisted of quartz, illite, montmorillonite, and kerogen.…”

“…The shale model was initially developed at a lower density with the goal of maintaining the stability of the model being constructed . Following that, the constructed shale was optimized by geometry optimization and a series of dynamic simulations.…”

Molecular Simulation of Methane Adsorption in Deep Shale Nanopores: Effect of Rock Constituents and Water

“…The proportion of adsorbed gas in deep shales is lower than in medium-deep shales, but adsorbed gas remains one of the dominant forms of deep shale gas. Organic matter and clay minerals in shales are deemed as the major media for adsorbed gas due to their abundant nanopores and large specific surface area [9]. Similar to rock constituents, shale gas is mixed with multi-components, wherein methane is the most dominant component [10].…”