Condensed Matter Physics, 2016, vol. 19, No. 1, 13607
DOI:10.5488/CMP.19.13607           arXiv:1603.02183

Title: Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces
  T. Bryk ( Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1Svientsitskii St., 79011 Lviv, Ukraine; Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, 12 Bandera St., 79013 Lviv, Ukraine ) ,
  A.D.J. Haymet ( Scripps Institution of Oceanography, UC San Diego, San Diego, California 92093, USA )

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.

Key words: ice-water interface, ice surface, water-vapor interface, solute ions, profile of electrostatic potential, Workman-Reynods effect, molecular dynamics simulations
PACS: 61.20.Qg, 05.20.-y, 82.45.Gj

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