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

Autor(en)

Alexander Gorfer, Christoph Dellago, Marcello Sega

Abstrakt

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 high accuracy at 283$\pm$5 K, close to the temperature of maximum density (TMD). 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 HDL water adsorption in the proximity of the liquid/vapor interface.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie, Forschungsplattform Internationales Erwin Schrödinger Institut für Mathematik und Physik

Externe Organisation(en)

University College London

Journal

Journal of Chemical Physics

Band

158

Anzahl der Seiten

7

ISSN

0021-9606

DOI

https://doi.org/10.1063/5.0132985

Publikationsdatum

02-2023

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie, 103043 Computational Physics, 103006 Chemische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/10b3409a-f9a4-48e7-8b87-49a0201748b3