High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point

Alexander Gorfer; Christoph Dellago; Marcello Sega

doi:10.1063/5.0132985

High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point

J Chem Phys. 2023 Feb 7;158(5):054503. doi: 10.1063/5.0132985.

Authors

Alexander Gorfer¹, Christoph Dellago¹, Marcello Sega²

Affiliations

¹ Faculty of Physics, University of Vienna, Boltzmanngasse 5, Wien A-1090, Austria.
² Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.

PMID: 36754827
DOI: 10.1063/5.0132985

Abstract

We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198-348 K allow us to locate the second surface tension inflection point with a high accuracy at 283 ± 5 K, close to the temperature of maximum density. This temperature also coincides with the appearance of a density anomaly at the interface known as the apophysis. We relate the emergence of the apophysis to the observation of high-density liquid (HDL) water adsorption in the proximity of the liquid/vapor interface.