Computational investigation of the surface tension of supercooled water

by Rogers, Timothy R.; Leong, Kai; Wang, Feng

It has been debated whether or not a second inflection point (SIP) exists in the surface tension of water as its temp. drops below the f.p. Prior exptl. and computational anal. pointed toward the existence of the SIP; while recent data suggest a linear relationship. We employ the accurate WAIL potential for water [E. Pinnick, S. Erramilli, and F. Chem. Phys. 137, 014510 (2012)], which was derived purely from electronic structure information, to det. the surface tension of water in the temp. range from 223K (-50° C) to 298K (25° C). Preliminary results could either be fit with or without a SIP with the linear fit giving slightly better weighted sum of square residuals. The fit with a SIP gives its location at -13° C, also in agreement with prior exptl. est. The WAIL model agrees better with exptl. extrapolation at lower temps.