AI-enhanced molecular dynamics simulation in water treatment.

Abstract

Molecular dynamics simulation (MD) has become an important molecular-level approach for addressing the increasing global demand for efficient and sustainable water treatment technologies at the atomic scale. However, conventional methods of molecular dynamics simulation remain limited by transferability of empirical force fields, unreliable property prediction, inaccessible mechanistic pathways, and inefficient, labor-intensive methodologies. Here, we discuss artificial intelligence (AI)-enhanced molecular dynamics simulation (AI-MD) as a set of computational strategies that can support broader material screening, property prediction, mechanistic analysis, and more efficient simulation workflows. The review provides a systematic overview of fundamental concepts, theoretical foundations, and the evolutionary trajectory of artificial intelligence assisted molecular dynamics. Then, the rational construction of water treatment materials across multiple scales is discussed, encompassing structures from zero-dimensional single-atom catalysts to three-dimensional porous and composite materials and enabled by AI-driven structural optimization. Furthermore, the role of AI models in supporting predictive performance modeling is evaluated, through high-dimensional descriptor engineering and quantitative structure-activity relationship analysis. The mechanistic resolution of interfacial transport and reactive events is also elucidated, capturing the fundamental physics governing water purification processes. Methodological strategies for enhancing simulation efficiency and the bridging role of AI in multiscale modeling are further discussed to address current spatial and temporal limitations. Overall, this review provides a molecular-level perspective on AI-MD-enabled water treatment, linking interfacial structure, transport behavior, and reactive mechanisms to predictive and automated material design. These insights can support the development of more efficient and environmentally sustainable water-treatment technologies.