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Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces

TitleProfiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces
Publication TypeJournal Article
Year of Publication2016
AuthorsBryk T., Haymet A.DJ
JournalCondensed Matter Physics
Date Published2016/04
Type of ArticleArticle
ISBN Number1607-324X
Accession NumberWOS:000373129400013
Keywordscharge separation; computer-simulation; crystal faces; dilute salt-solutions; dynamics simulations; freezing potentials; ice surface; ice-water interface; ice/water; interface; ion-binding; liquid interface; molecular; molecular-dynamics simulations; phase-diagram; profile of electrostatic potential; solute ions; water-vapor interface; Workman-Reynods effect

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.

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