Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

Marcello Sega; Christoph Dellago

doi:10.1021/acs.jpcb.6b12437

Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

Marcello Sega
, Christoph Dellago (Korresp. Autor*in)

Computergestützte Physik und Physik der Weichen Materie

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Abstract

The long-range contribution to, dispersion forces is known to have a major impact on the properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as being a necessary requirement to avoid cutoff related artifacts. Although analytical corrections for quantities like the surface tension are known, these cannot take into account the structural changes induced by the long-range contributions. Here, we analyze the interfacial properties of seven popular water models, comparing the results with the cutoff version of the dispersion potential. The differences in surface tension estimates are in all cases found to be less than 2 mN/m.

Originalsprache	Englisch
Seiten (von - bis)	3798-3803
Seitenumfang	6
Fachzeitschrift	The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Jahrgang	121
Ausgabenummer	15
DOIs	https://doi.org/10.1021/acs.jpcb.6b12437
Publikationsstatus	Veröffentlicht - 20 Apr. 2017

ÖFOS 2012

103015 Kondensierte Materie
103029 Statistische Physik

Zugriff auf Dokument

10.1021/acs.jpcb.6b12437

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Verknüpfung zur Publikation in Scopus

COLLDENSE: Hybrid Colloidal Systems with Designed Response
Kantorovich, S. (Projektleiter*in) & Likos, C. (Co-Projektleiter*in)
1/01/15 → 31/12/18
Projekt: Forschungsförderung
ViCoM II: Vienna Computational Materials Laboratory
Süss, D. (Co-Projektleiter*in), Kresse, G. (Projektleiter*in), Held, K. (Co-Projektleiter*in), Verstraete, F. (Co-Projektleiter*in), Burgdorfer, J. (Projektleiter*in), Mauser, N. (Co-Projektleiter*in), Blaha, P. (Co-Projektleiter*in), Mohn, P. (Co-Projektleiter*in), Podloucky, R. (Co-Projektleiter*in), Dellago, C. (Co-Projektleiter*in) & Resch, A. (Projektadministrator*in)
1/06/10 → 30/06/19
Projekt: Forschungsförderung

Zitationsweisen

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abstract = "The long-range contribution to, dispersion forces is known to have a major impact on the properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as being a necessary requirement to avoid cutoff related artifacts. Although analytical corrections for quantities like the surface tension are known, these cannot take into account the structural changes induced by the long-range contributions. Here, we analyze the interfacial properties of seven popular water models, comparing the results with the cutoff version of the dispersion potential. The differences in surface tension estimates are in all cases found to be less than 2 mN/m.",

keywords = "LIQUID-VAPOR INTERFACES, SURFACE-TENSION, POTENTIAL FUNCTIONS, WATER, DYNAMICS, SUMS",

author = "Marcello Sega and Christoph Dellago",

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doi = "10.1021/acs.jpcb.6b12437",

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Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models. / Sega, Marcello; Dellago, Christoph (Korresp. Autor*in).
in: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Band 121, Nr. 15, 20.04.2017, S. 3798-3803.

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

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AU - Dellago, Christoph

PY - 2017/4/20

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N2 - The long-range contribution to, dispersion forces is known to have a major impact on the properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as being a necessary requirement to avoid cutoff related artifacts. Although analytical corrections for quantities like the surface tension are known, these cannot take into account the structural changes induced by the long-range contributions. Here, we analyze the interfacial properties of seven popular water models, comparing the results with the cutoff version of the dispersion potential. The differences in surface tension estimates are in all cases found to be less than 2 mN/m.

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KW - POTENTIAL FUNCTIONS

KW - WATER

KW - DYNAMICS

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JO - The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

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IS - 15

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Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

Abstract

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

Projekte

COLLDENSE: Hybrid Colloidal Systems with Designed Response

ViCoM II: Vienna Computational Materials Laboratory

Zitationsweisen