The Microscopic Mechanism of High Temperature Resistant Core-Shell Nano-Blocking Agent: Molecular Dynamics Simulations.

China has abundant shale oil and gas resources, which have become a critical pillar for future energy substitution. However, due to the highly heterogeneous nature and complex pore structures of shale reservoirs, traditional plugging agents face significant limitations in enhancing plugging efficiency and adapting to extreme wellbore environments. In response to the technical demands of nanoparticle-based plugging in shale reservoirs, this study systematically investigated the microscopic interaction mechanisms of nano-plugging agent shell polymers (Ployk) with various reservoir minerals under different temperature and salinity conditions using molecular simulation methods. Key parameters, including interfacial interaction energy, mean square displacement, and system density distribution, were calculated to thoroughly analyze the effects of temperature and salinity variations on adsorption stability and structural evolution. The results indicate that nano-plugging agent shell polymers exhibit pronounced mineral selectivity in their adsorption behavior, with particularly strong adsorption performance on SiO surfaces. Both elevated temperature and increased salinity were found to reduce the interaction strength between the shell polymers and mineral surfaces and significantly alter the spatial distribution and structural ordering of water molecules near the interface. These findings not only elucidate the fundamental interfacial mechanisms of nano-plugging agents in shale reservoirs but also provide theoretical guidance for the precise design of advanced nano-plugging agent materials, laying a scientific foundation for improving the engineering application performance of shale oil and gas wellbore-plugging technologies.