On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

A methodology for the determination of the solid-fluid contact angle, to be employed within molecular dynamics (MD) simulations, is developed and systematically applied. The calculation of the contact angle of a fluid drop on a given surface, averaged over an equilibrated MD trajectory, is divided i...

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Bibliographic Details
Main Authors: Carmelo Herdes, Erich A. Müller, Erik E. Santiso
Format: Article
Language:English
Published: MDPI AG 2013-09-01
Series:Entropy
Subjects:
cloud data set
interfacial tension
coarse-graining
water
line tension
graphene
Online Access:http://www.mdpi.com/1099-4300/15/9/3734

Internet

http://www.mdpi.com/1099-4300/15/9/3734

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