The effect of electric field on the structural order of water molecules around chitosan between nano gold plates determined by molecular dynamics simulations

In this paper, we classified the types of water in the vicinity of the chitosan polymer and gold plate by applying an electric field of magnitude 1 V Å −1 in various directions at varying temperatures by using molecular dynamics simulation. The three types of water were categorized by analyzing the data through the tetrahedral order method with four water regions separated in the distance from 1 to 6 Å around polymers. The interaction between water molecules and functional groups, such as hydroxyl, ether, and ester, leads to the formation of intermediate and nonfreezing water. Under an electric field, this formation appeared more clearly due to the transformation of liquid water to crystal cubic ice with two structural formations depending on gold plates at a temperature of 300 K. The enhancement of the tetrahedral order of water in cubic ice is related to the existence of a four-fold H-bonded structure and lower ones in the XES experiment. Molecular dynamics simulation was used to classify the different types of water around chitosan based on the tetrahedral order and temperature. The electric field caused the water structure between gold plates to transition from a liquid to an ice phase.