Water models for interfacial water simulations

Interfacial water is of fundamental importance in many technological fields, such as biological processes, chemical reactions and lubrications. A prevalent way to study the structure and dynamics of interfacial water is carrying out molecular dynamics simulations with empirical potential water models. However, discrepant results have been reported due to their different charge geometries and target properties. Here we investigated the interfacial water structures on smooth surfaces of varying hydrophobicity at low temperatures by comprehensive molecular dynamics simulations with the prevailing water models. It is shown that the choice of the water model can significantly change the water structure on the hydrophilic surface, while has a minor effect on the contact angle on a hydrophobic surface. Furthermore, zero-dimensional ice pyramids and one-dimensional icicles were formed under the regulation of external charges injected to the substrate or imposed electric field, respectively. These results offer new insights into the water structures on different surfaces and reasonable choice of parameters in molecular simulations, and the development of water models.