Multiscale computational simulation of pollutant behavior at water interfaces

Abstract

The investigation of pollutant behavior at water interfaces is critical to understand pollution in aquatic systems. Computational methods allow us to overcome the limitations of experimental analysis, delivering valuable insights into the chemical mechanisms and structural characteristics of pollutant behavior at interfaces across a range of scales, from microscopic to mesoscopic. Quantum mechanics, all-atom molecular dynamics simulations, coarse-grained molecular dynamics simulations, and dissipative particle dynamics simulations represent diverse molecular interaction calculation methods that can effectively model pollutant behavior at environmental interfaces from atomic to mesoscopic scales. These methods provide a rich variety of information on pollutant interactions with water surfaces. This review synthesizes the advancements in applying typical computational methods to the formation, adsorption, binding, and catalytic conversion of pollutants at water interfaces. By drawing on recent advancements, we critically examine the current challenges and offer our perspective on future directions. This review seeks to advance our understanding of computational techniques for elucidating pollutant behavior at water interfaces, a critical aspect of water research.

Keywords: Coarse-grained molecular dynamics simulations; Dissipative particle dynamics simulations; Molecular dynamics simulations; Quantum mechanics; Water interfaces.