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Water-Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models.

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Title: Water-Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models.
Authors: Jaffe, Richard L.1 rjaffe@mail.arc.nasa.gov, Gonnet, Pedro2, Werder, Thomas2, Walther, Jens H.2, Koumoutsakos, Petros
Source: Molecular Simulation. Apr2004, Vol. 30 Issue 4, p205-216. 12p.
Subjects: Molecular dynamics, Water, Droplets, Graphite, Contact angle, Partial differential equations
Abstract: Molecular dynamics simulations of water droplets on graphite are carried out to determine the contact angle for different water-carbon potential functions. Following the procedure of Werder et al. [ J. Phys. Chem. B , 107 (2003) 1345], the C-O Lennard-Jones well depth is varied to recover the experimental value for the contact angle (84-86°) using a 2000-molecule water droplet and compensating for the line tension effect that lowers the contact angle for increasing droplet size. For the discrete graphite surface model studied by Werder et al. , the effects of adding C-H Lennard-Jones interactions and changing the long-range cut-off distance are considered. In addition, a continuum graphite surface model is studied for which the water-graphite interaction energy depends only on the normal distance ( z ) from the water oxygen to the surface. This new model, with z -10 repulsion and z -4 attraction, is formulated in terms of the standard Lennard-Jones parameters, for which the recommended values are sgr CO =3.19 Å and ε CO =0.3651 kJ/mol. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Molecular dynamics simulations of water droplets on graphite are carried out to determine the contact angle for different water-carbon potential functions. Following the procedure of Werder et al. [ J. Phys. Chem. B , 107 (2003) 1345], the C-O Lennard-Jones well depth is varied to recover the experimental value for the contact angle (84-86°) using a 2000-molecule water droplet and compensating for the line tension effect that lowers the contact angle for increasing droplet size. For the discrete graphite surface model studied by Werder et al. , the effects of adding C-H Lennard-Jones interactions and changing the long-range cut-off distance are considered. In addition, a continuum graphite surface model is studied for which the water-graphite interaction energy depends only on the normal distance ( z ) from the water oxygen to the surface. This new model, with z -10 repulsion and z -4 attraction, is formulated in terms of the standard Lennard-Jones parameters, for which the recommended values are sgr CO =3.19 Å and ε CO =0.3651 kJ/mol. [ABSTRACT FROM AUTHOR]
ISSN:08927022
DOI:10.1080/08927020310001659124