Abstract
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have proposed a methodology for calculating the profiles of electrostatic potential based on a trial particle, which showed good agreement for the case of electrostatic potential profile of the water-vapor interface of TIP4P model calculated in another way. The measured profile of electrostatic potential for the pure ice-water interface decreases towards the liquid bulk region, which is in agreement with simulations of preferential direction of motion of Li$^{+}$ and F$^{-}$ solute ions at the liquid side of the ice-water interface. These results are discussed in connection with the Workman-Reynolds effect.
Highlights
Fundamental presence of water, ice and their ice-water, ice-vapor(air) and water-vapor(air) interfaces in nature defines huge interest to exploration of their structural and dynamic properties [1, 2]
It is known that the solute ions are expelled from the ice bulk phase, and free energy calculations [38, 39] and molecular dynamics (MD) simulations [40] support this fact, the observations for the direction of preferential motion of positive/negative ions at the ice-water interface can shed light on the Workman-Reynolds effect [23]
We observed in MD simulations of the stable ice-water interface the same tendencies in the preferential direction of motion for simple Li+ and F− ions as were observed earlier for the larger in size Na+ and Cl− solute ions at the liquid side of ice-water interface [10]
Summary
Fundamental presence of water, ice and their ice-water, ice-vapor(air) and water-vapor(air) interfaces in nature defines huge interest to exploration of their structural and dynamic properties [1, 2]. The Workman-Reynolds effect of the emergence of freezing potential between the solid and liquid phases is connected with a charge separation occuring at a growing ice surface (moving ice-water interface). For simple aqueous solutions of NaCl, NaF, NaI, LiCl, etc., the Workman-Reynolds experiments gave evidence of positive potential of liquid with respect to ice, i.e., the charge separation with an excess of positive ions on the liquid side of the ice-aqueous solution interface. By date it is not clear what causes the observed charge separation at the ice-water interface
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