Accurate modeling of aqueous chemistry at the nano-/micro-scale
At the nano-/micro-scale;the properties of molecules;material transfer;chemical reactions;and other processes exhibit distinct characteristics from those observed at the macroscopic scale.In recent years;the research on droplet and aqueous chemistry at the nano/micro scale in areas such as life sciences;materials science;and other fields has flourished.Accurate calculations and characterization of such systems help to reveal the molecular mechanisms that give rise to their unique properties at the microscopic level;and provide new insights for unraveling the mysteries of life and facilitating the research and development of new materials.This paper provides a review of recent scientific advances in studying such systems using simulation methods;including molecular force fields;quantum chemical methods;and the combination of machine learning algorithms;with a focus on aqueous systems at the gas-liquid interfaces at the nano-/micro-scales(including air/water;air/solution;and atmosphere/water);with bulk-phase liquids serving as a reference.In addition;we also provide an outlook on the future development of computational techniques for characterizing such systems.