Molecular Dynamics Simulation of Phenol Aqueous Solution under the Impact of an External Electrostatic Field

Molecular dynamics simulations were carried out to study the influence of an external electrostatic field on phenol aqueous solution. The influence is examined in terms of some structural parameters, self-diffusion coefficients, the dynamical residence time of water around phenol, the average viscosity of phenol aqueous solution, and hydrogen bonding analysis. The results show that the electrostatic field can enhance the hydration and the hydrogen bonding between phenol and coordinated water molecules and enhance the interaction between water. Furthermore, when the strength of the external electrostatic field changes, there is a linear relationship between the electrostatic field strength and the values of these parameters. The simulation results may help to understand the mechanism of the effect on the phenol aqueous solution caused by external electrostatic fields.