The role of a small-scale cutoff in determining molecular layers at fluid interfaces

Autor(en)

Marcello Sega

Abstrakt

The existence of molecular layers at liquid/vapour interfaces has been a long debated issue. More than ten years ago it was shown, using computer simulations, that correlations at the liquid/vapour interface resemble those of bulk liquids, even though they can be detected in experiments only in a few cases, where they are so strong that they cannot be concealed by the geometrical smearing of capillary fluctuations. The results of the intrinsic analysis techniques used in computer experiments, however, are still often questioned because of their dependence on a free parameter that usually represents a small-scale cutoff used to determine the interface. In this work I show that there is only one value of the cutoff that can ensure a quantitative explanation of the intrinsic density correlation peaks in terms of successive layer contributions. The value of the cutoff coincides, with a high accuracy, with the molecular diameter.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Physical Chemistry Chemical Physics

Band

18

Seiten

23354-23357

Anzahl der Seiten

4

ISSN

1463-9076

DOI

https://doi.org/10.1039/c6cp04788b

Publikationsdatum

09-2016

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie, 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/ff8cd3b5-d143-4117-855c-af2d6fae8f74