Molecular Dynamics Simulation in the Mechanism Exploration Research of Environmental Remediation: Current Status and Challenges
Environmental pollution severely impacts ecosystems, human health, and socio-economic development, necessitating efficient removal and detoxification of pollutants. Traditional trial-and-error approaches are inadequate for developing high-performance environmental materials and remediation technologies. Molecular dynamics (MD) simulations have emerged as essential tools for elucidating pollutant removal and toxicity mechanisms at the atomic-molecular level. This review summarizes core computational methods of MD simulations, including force fields, ensemble settings, and enhanced sampling techniques. It then discusses applications in novel adsorbent materials, bioremediation (enzyme catalysis), membrane separation, and membrane fouling, highlighting how MD reveals microscopic interaction mechanisms. Current limitations, such as force field accuracy, timescale constraints, and system size, are critically assessed. Future integration with artificial intelligence (AI) and machine learning is explored for accelerating simulations, improving force field parameterization, and enabling high-throughput screening. The review aims to promote mechanism-based design and diversified development of environmental pollution control materials and remediation technologies.