On the calculation of solid-fluid contact angles from molecular dynamics

DOI10.3390/E15093734MaRDI QIDQ280570zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Erik E. Santiso, Carmelo Herdes, Erich A. Müller

Publication date 10 May 2016

Published in Entropy (Search for Journal in Brave)

Full work available at URL https://doi.org/10.3390/e15093734

zbMATH Keywords

cloud data setcoarse-graininggrapheneinterfacial tensionline tensionwater

Mathematics Subject Classification ID

Fluid-solid interactions (including aero- and hydro-elasticity, porosity, etc.) (74F10) Computational molecular dynamics in statistical mechanics (82M37)

Review text

Summary: 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 in three main steps: (i) the determination of the fluid molecules that constitute the interface, (ii) the treatment of the interfacial molecules as a point cloud data set to define a geometric surface, using surface meshing techniques to compute the surface normals from the mesh, (iii) the collection and averaging of the interface normals collected from the post-processing of the MD trajectory. The average vector thus found is used to calculate the Cassie contact angle (i.e., the arccosine of the averaged normal \(z\)-component). As an example we explore the effect of the size of a drop of water on the observed solid-fluid contact angle. A single coarse-grained bead representing two water molecules and parameterized using the SAFT-\(\gamma\) Mie equation of state (EoS) is employed, meanwhile the solid surfaces are mimicked using integrated potentials. The contact angle is seen to be a strong function of the system size for small nano-droplets. The thermodynamic limit, corresponding to the infinite size (macroscopic) drop is only truly recovered when using an excess of half a million water coarse-grained beads and/or a drop radius of over 26 nm.

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Cites work

• ESTIMATING SURFACE NORMALS IN NOISY POINT CLOUD DATA

Cited in

(2)

• Numerical investigation of microscale dynamic contact angles of the CO\(_2\)-water-silica system using coarse-grained molecular approach
• Nanoscale Fluid Structure of Liquid-solid-vapour Contact Lines for a Wide Range of Contact Angles

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