Swelling Characteristics and Interaction Mechanism of High-Rank Coal during CO₂ Injection: A Molecular Simulation Study.

ABSTRACT: In CO₂-enhanced coalbed methane (CO₂-ECBM) engineering, accurate knowledge of the interaction mechanism of CO₂ and coal matrix is crucial for improving the recovery of CH₄ and contributing to the geological sequestration of CO₂. This study is performed to prove the accuracy of molecular simulation and calculate the variation characteristics of pore structure, volumetric strain, mechanical properties, Fourier transform infrared (FT-IR) spectra, and the system free energy by molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) methods. According to the obtained results, a relationship between pore structure, swelling strain, mechanical properties, chemical structure, and surface free energy was established. Then, the correlatio

SUBMITTER: Dong K 

PROVIDER: S-EPMC8892679 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature