A Novel Method for Investigating the Solidification Behavior and Mechanisms of Chemical Plugging Materials Based on Molecular Simulation

Summary This study introduces a novel approach for investigating the consolidation behavior and mechanism of chemical plugging materials. The proposed method leverages molecular simulation techniques to calculate the electrostatic potential and interaction energy of epoxy resin-based plugging material molecules. The interaction region indicator (IRI) analysis method was employed to elucidate intermolecular forces. The results reveal that the epoxy groups in the plugging material exhibit significant negative electrostatic potential, while the amine groups in the curing agent display pronounced positive electrostatic potential. These opposing charges drive mutual attraction, forming active sites for crosslinking reactions. The intermolecular interaction energy between the plugging material and the curing agent was negative, further decreasing after crosslinking reactions, indicating enhanced mutual attraction. Similarly, the interaction energies between the plugging material and formation minerals such as dolomite and calcite were also negative, with crosslinking further enhancing these attractions. The primary intermolecular forces were van der Waals interactions, complemented by hydrogen bonding. Crosslinking reactions not only formed chemical bonds, resulting in a complex network structure and material solidification, but also caused the epoxy groups to undergo ring-opening, generating hydroxyl groups and strengthening hydrogen bonding interactions. This molecular simulation-based approach provides insights into the processes and mechanisms of chemical plugging materials at the molecular level, allowing precise analysis of electrostatic potential and interaction energy. By elucidating the interactions between plugging materials and geological formations, the method enhances visualization and accuracy in molecular-level studies, offering a novel perspective for the design and optimization of chemical plugging materials and providing a theoretical framework for future development.