Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface

Nishida, S.; Surblys, D.; Yamaguchi, Y.; Kuroda, K.; Kagawa, M.; Nakajima, T.; Fujimura, H.

doi:https://doi.org/10.1063/1.4865254

Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface

Nishida, S.; Surblys, D.; Yamaguchi, Y. et al.

The Journal of Chemical Physics, 2014, 140(7), 074707

Number of Access:890（2025-08-14 00:27 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/82373

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Title	Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface
Creator	CreatorName Nishida, S.
	NRID 1000020812663 1000020812663 CreatorName Surblys, D.
	NRID 1000030346192 1000030346192 ORCID 0000-0002-8000-8437 0000-0002-8000-8437 researchmap permalink yasutaka_yamaguchi yasutaka_yamaguchi Scopus Author ID 15849815900 15849815900 CreatorName Yamaguchi, Y.
	CreatorName Kuroda, K.
	CreatorName Kagawa, M.
	CreatorName Nakajima, T.
	CreatorName Fujimura, H.
Description	S. Nishida, D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, and H. Fujimura, "Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface", The Journal of Chemical Physics 140, 074707 (2014) https://doi.org/10.1063/1.4865254.
Abstract	Molecular dynamics simulations of a nanoscale liquid droplet on a solid surface are carried out in order to examine the pressure tensor field around the multiphase interfaces, and to explore the validity of Young's equation. By applying the virial theorem to a hemicylindrical droplet consisting of argon molecules on a solid surface, two-dimensional distribution of the pressure tensor is obtained. Tensile principal pressure tangential to the interface is observed around the liquid-vapor transitio~ layer, while both tensile and compressive principal pressure tqngential to the interface exists around the solid-liquid transition layer due to the inhomogeneous density distribution. The two features intermix inside the overlap region between the transition layers at the contact line. The contact angle is evaluated by using a contour line of the maximum principal pressure difference. The interfacial tensions are calculated by using Bakker's equation and Young-Laplace equation to the pressure tensor distribution. The relation between measured contact angle and calculated interfacial tensions turns out to be consistent with Young's equation, which is known as the description of the force balance at the three-phase interface.
Publisher	American Institute of Physics
Source Title	The Journal of Chemical Physics
Volume (Issue)	140(7)
Page	074707
Date of Issued	2014-02-21
Language	English
Handle URL	https://hdl.handle.net/11094/82373
PISSN	00219606
NCID	AA00694991
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1063/1.4865254
Access Rights	open access
CopyRight	This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics 140, 074707 (2014) and may be found at https://doi.org/10.1063/1.4865254.
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	The Journal of Chemical Physics. 2014, 140(7), p. 074707
DC.title	Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface
DC.creator	Nishida, S.
	Surblys, D.
	Yamaguchi, Y.
	Kuroda, K.
	Kagawa, M.
	Nakajima, T.
	Fujimura, H.
DC.publisher	American Institute of Physics
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2014-02-21
DC.identifier	https://doi.org/10.1063/1.4865254
DC.description	S. Nishida, D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, and H. Fujimura, "Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface", The Journal of Chemical Physics 140, 074707 (2014) https://doi.org/10.1063/1.4865254.
DCTERMS.abstract	Molecular dynamics simulations of a nanoscale liquid droplet on a solid surface are carried out in order to examine the pressure tensor field around the multiphase interfaces, and to explore the validity of Young's equation. By applying the virial theorem to a hemicylindrical droplet consisting of argon molecules on a solid surface, two-dimensional distribution of the pressure tensor is obtained. Tensile principal pressure tangential to the interface is observed around the liquid-vapor transitio~ layer, while both tensile and compressive principal pressure tqngential to the interface exists around the solid-liquid transition layer due to the inhomogeneous density distribution. The two features intermix inside the overlap region between the transition layers at the contact line. The contact angle is evaluated by using a contour line of the maximum principal pressure difference. The interfacial tensions are calculated by using Bakker's equation and Young-Laplace equation to the pressure tensor distribution. The relation between measured contact angle and calculated interfacial tensions turns out to be consistent with Young's equation, which is known as the description of the force balance at the three-phase interface.
DC.rights	This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics 140, 074707 (2014) and may be found at https://doi.org/10.1063/1.4865254.
DC.format	82373
citation_title	Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface
citation_author	Nishida, S.
	Surblys, D.
	Yamaguchi, Y.
	Kuroda, K.
	Kagawa, M.
	Nakajima, T.
	Fujimura, H.
citation_publisher	American Institute of Physics
citation_language	English
citation_date	2014-02-21
citation_journal_title	The Journal of Chemical Physics
citation_volume	140
citation_issue	7
citation_firstpage	074707
citation_doi	https://doi.org/10.1063/1.4865254
citation_public_url	https://hdl.handle.net/11094/82373

Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface

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