Premelting, fluctuations, and coarsegraining of waterice interfaces
Abstract
Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarsegraining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystallike and locally liquidlike regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarsegraining, though remains finite due to longranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face, and curvature.
 Publication:

Journal of Chemical Physics
 Pub Date:
 November 2014
 DOI:
 10.1063/1.4895399
 arXiv:
 arXiv:1407.3514
 Bibcode:
 2014JChPh.141rC505L
 Keywords:

 Condensed Matter  Statistical Mechanics;
 Physics  Chemical Physics
 EPrint:
 8 pages, 5 figures