Effect of electric field on water confined in graphite and mica pores

We examined the influence of external electric field on the vapor-liquid coexistence curve and on structural properties of TIP4P/2005 water confined in hydrophobic and hydrophilic pores using all-atom molecular dynamics simulations. While the electric field increases the critical temperature of bulk water, the effect is contrary on the confined water. We clearly observe that the critical temperature of confined water decreases with increasing field strength. The current work strongly indicates that using electric field results in a decrease in the saturated liquid phase density and increase in the saturated vapor phase density of the confined water and can be used to modulate the evaporation rate of water under confinement. The effect of an electric field on the confined fluids is more pronounced at higher temperature. We also report that the critical density of water behaves differently in hydrophobic and hydrophilic pores. With increasing electric field, the critical density increases in hydrophobic pores; however, it is found to decrease in hydrophilic pores. We analyze the results using pair correlation functions and orientational, tetrahedral, and hydrogen bond distributions. Our investigation indicates that the presence of an electric field enhances the coordination number N(r) of the bulk phase. In contrast, the presence of an electric field reduces N(r) of the confined fluid. This is clearly reflected in the behavior of the critical temperature of bulk and confined water. Our structural analysis reveals that the application of an external field induces orientational order of dipole vector parallel to the field direction in bulk water, whereas its effects on dipole orientation is much less in confined systems. We also report that the hydrogen-bonding behavior in the vapor phase is responsible for the difference in critical density of water confined in hydrophobic and hydrophilic pores. © 2012 American Chemical Society.