publication . Article . Other literature type . 2018

on the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo;
Open Access
  • Published: 28 Apr 2018 Journal: The Journal of Chemical Physics, volume 148, page 164,704 (issn: 0021-9606, eissn: 1089-7690, Copyright policy)
  • Publisher: AIP Publishing
  • Country: United Kingdom
Abstract
We present a new methodology to estimate the contact angles of sessile drops from molec- ular simulations, by using the Gaussian convolution method of Willard and Chandler (J. Phys. Chem. B, Vol. 114, 1954-1958, 2010) to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) inter- face. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are e...
Subjects
arXiv: Physics::Fluid Dynamics
free text keywords: Physical and Theoretical Chemistry, General Physics and Astronomy, Convolution, Sessile drop technique, Lennard-Jones potential, Contact angle, Liquid density, Sessility (motility), Chemistry, Atomic physics, Drop (liquid), Molecular dynamics, Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Physics, SMOOTHED PARTICLE HYDRODYNAMICS, LENNARD-JONES LIQUIDS, WETTING TRANSITION, TEXTURED SURFACES, WATER, NANODROPLETS, POTENTIALS, INTERFACES, GRAPHITE, TENSION, 02 Physical Sciences, 03 Chemical Sciences, 09 Engineering, Chemical Physics
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publication . Article . Other literature type . 2018

on the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo;