Frontier advances in molecular dynamics simulations for the design and optimization of oil-displacement polymers.

This comprehensive review paper delves into the application and recent advancements of molecular dynamics (MD) simulation techniques in the design and optimization of polymers for oil displacement. Initially, the paper outlines the pivotal role of polymers in oil displacement, particularly highlighting the challenges associated with their stability and rheological property optimization under high-temperature and high-salinity conditions. Subsequently, it meticulously introduces the theoretical foundation of MD simulations, the selection of simulation parameters, and the emerging trends in the integration of machine learning with MD simulations. The core viewpoint revolves around the utilization of MD simulation techniques in elucidating the mechanisms of polymer-enhanced oil recovery (PEOR), optimizing polymer properties, and designing novel polymers. This includes observing polymer-oil interactions at the atomic scale and predicting the impact of polymer wettability changes on recovery efficiency. The unique contribution of this paper lies in systematically summarizing the application achievements of MD simulation techniques in the field of oil displacement polymers and providing insights for future research directions, thereby advancing the application and development of MD simulations in EOR polymer design. Future research endeavors will concentrate on developing multiscale simulation methodologies, exploring high-performance computing technologies, integrating experimental and simulation data, and assessing the environmental impact of polymers to foster the development of environmentally friendly oil displacement technologies. This review offers fresh perspectives to both the academic and industrial communities, particularly emphasizing the practical application potential in oilfield development and environmental management. By presenting an integrated view, this review paper serves as a catalyst for fostering innovative approaches and strategies in the domain of oil recovery enhancement through polymer technology.